##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in the      #
# Journal of Applied Crystallography. It conforms to the requirements of     #
# Notes for Authors for the Journal of Applied Crystallography, and has been #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################

data_global

#==============================================================================

#===============================================================
# 1. SUBMISSION DETAILS
_publ_contact_author_name  'Ms. Mónica Esperanza Bolívar Guarín'
_publ_contact_author_address             
;
	Crystallographic Laboratory
     	ICEx-Physics Department 
     	Universidade Federal de Minas Gerais, Av. Anton̂io Carlos, 	6627,
 Belo Horizonte, Minas Gerais, 702 
     	BRAZIL
;
_publ_contact_author_email           nspezial@fisica.ufmg.br
_publ_contact_author_fax             +55(31)34095600
_publ_contact_author_phone           +55(31)34095632

_publ_requested_journal	'Journal_of_Applied_Crystallography'
_publ_requested_coeditor_name        ?
_publ_requested_category             ?  

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; Structural study of Yb(1-x)Tb(x)MnO(3) manganites: site 
occupancy and coexistence of hexagonal and orthorhombic phases
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
     _publ_author_name
     _publ_author_address
 'Bolívar , Mónica Esperanza' 
;
   Crystallography Laboratory
   ICEx-Physics Department 
   Universidade Federal de Minas Gerais
   Av. Antônio Carlos    6627
    Belo Horizonte, Minas Gerais, 
        BRAZIL

;
 'Moreira, Alexandre de Melo ' 
;
   Crystallography Laboratory
   ICEx-Physics Department 
   Universidade Federal de Minas Gerais,
   Av. Antônio Carlos,    6627,
    Belo Horizonte, Minas Gerais, 
        BRAZIL
;
 'Speziali, Nivaldo Lúcio' 
;
   Crystallography Laboratory
   ICEx-Physics Department 
   Universidade Federal de Minas Gerais,
   Av. Antônio Carlos,    6627,
    Belo Horizonte, Minas Gerais, 
        BRAZIL
;
                        
			
data_Yb25Tb75

#=============================================================================
# OVERALL RESULTS OF THE RIETVELD REFINEMENT
#=============================================================================

# 5. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be placed in a separate 
#  block for each sample and linked to the appropriate diffraction 
#  and crystal data blocks using pointers.)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              1773

_pd_char_colour                   ?       # use ICDD colour descriptions

#==============================================================================
# OVERALL REFINEMENT & COMPUTING DETAILS

# Overall powder R-factors

_pd_proc_ls_prof_R_factor              0.1040
_pd_proc_ls_prof_wR_factor             0.1424
_pd_proc_ls_prof_wR_expected           0.1019
_refine_ls_R_Fsqd_factor               0.06630
_refine_ls_goodness_of_fit_all         1.40


# Powder diffraction data for histogram  1

_pd_block_id   Yb25Tb75_H1

#=============================================================================
# FIRST SET OF POWDER DIFFRACTION DATA

# INSTRUMENT CHARACTERIZATION

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
; There were two excluded regions: 
from 4.02 to 12.00 degrees because there is no relevant 
information there and from 31.94 to 32.62 degrees where a very small 
peak from the non reacted  rare earth oxide R2O3 was observed
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory

_diffrn_ambient_temperature     295                    
_diffrn_source              'X-ray tube'        
_diffrn_source_target            'Cu K\a'
_diffrn_source_type               ?
_diffrn_measurement_device_type  'Rigaku Geigerflex'       
_diffrn_detector               'scintillation'
_diffrn_detector_type             ?        

loop_
      _diffrn_radiation_wavelength
      _diffrn_radiation_wavelength_wt
      _diffrn_radiation_type
      _diffrn_radiation_wavelength_id
                      1.540500      1.000   CuK\a~1~  1
                      1.544300      0.500   CuK\a~2~  2


_pd_meas_scan_method              'step'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points         6399                                     
_pd_meas_2theta_range_min         12.02                  
_pd_meas_2theta_range_max         139.98                  
_pd_meas_2theta_range_inc         0.02


# The following fields are used to identify the programs used.

_computing_data_collection          ?
_computing_cell_refinement        'GSAS software'
_computing_data_reduction           ?
_computing_structure_solution     'GSAS software'
_computing_structure_refinement   'GSAS software'
_computing_molecular_graphics	    ?

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    35.2310     2:    2.33490     3:    6.25204     4:  -0.585772    
      5:  -0.429397     6:   -2.09861     7:  -0.754223     8:  -0.507713    
      9:   -1.55188    10:   0.129302    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.47909        0.70000    
Correction is not refined.
;
_exptl_absorpt_correction_T_min        0.65350
_exptl_absorpt_correction_T_max        0.99193
# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000

loop_ _atom_type_symbol
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Yb+3    0.000    0.000
 27.8917 1.73272 18.7614 0.13879 12.6072 7.64412 5.47647 16.8153 2.26001 
  International_Tables_Vol_C
  Mn+3    0.000    0.000
 9.84521 4.91797 7.87194 0.29439 3.56531 10.8171 0.32361 24.1281 0.39397 
  International_Tables_Vol_C
  O-2    0.000    0.000
 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094 0.31291 0.22789 
  International_Tables_Vol_C
  Tb+3    0.000    0.000
 24.9559 2.05601 20.3271 0.14953 12.2471 10.0499 3.77300 21.2773 0.69197 
  International_Tables_Vol_C

#=======================================================================
#  Phases characterization:  pointers to the phase blocks

loop_   _pd_phase_block_id
      Yb25Tb75_phase1
      Yb25Tb75_phase2
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      Yb25Tb75_H1

# Information for phase 1
data_Yb25Tb75_phase_1

_pd_block_id
  Yb25Tb75_phase1

# Histograms for phase 1
_pd_block_diffractogram_id  Yb25Tb75_H1

# REFINEMENT DATA

# phase table
loop_     _pd_phase_id
          _pd_phase_block_id
          _pd_phase_mass_%
          _pd_proc_ls_profile_function
          _pd_proc_ls_peak_cutoff

  1  Yb25Tb75_phase1
           30.19(18)
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =    0.000 #2(GV)   =   16.716 #3(GW)   =   12.118
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   23.464
 #7(S/L)  =   0.0346 #8(H/L)  =   0.0273
 #9(trns) =    -5.52 #10(shft)=  -1.3908
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.00100
  2  Yb25Tb75_phase2
           69.81(11)
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =    0.000 #2(GV)   =   10.796 #3(GW)   =    8.480
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   16.716
 #7(S/L)  =   0.0346 #8(H/L)  =   0.0273
 #9(trns) =    -5.10 #10(shft)=  -1.3908
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.00100


#=============================================================================
# INFORMATION FOR PHASE 1 (Hex-P63cm)
#=============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_chemical_name_common  'manganese trioxide of itterbium-terbium'
_chemical_formula_moiety          ?
_chemical_formula_structural      'Yb(0.85) Tb(0.15) Mn O(3)'
_chemical_formula_analytical      'Yb Mn O(3)'
_chemical_formula_sum             'Mn O3 Tb(0.15) Yb(0.85)'
_chemical_formula_weight           273.92
_cell_formula_units_Z              6
#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                         'YbMnO3'
_cell_length_a                         6.1475(4)
_cell_length_b                         6.1475
_cell_length_c                         11.3209(10)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           370.52(7)
_cell_measurement_temperature      295
_symmetry_cell_setting                 hexagonal
_symmetry_space_group_name_H-M         "P 63 c m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 x-y,+x,+z+1/2 
       3 -y,x-y,+z 
       4 -x,-y,+z+1/2 
       5 y-x,-x,+z 
       6 +y,y-x,+z+1/2 
       7 y-x,+y,+z+1/2 
       8 -x,y-x,+z 
       9 -y,-x,+z+1/2 
      10 x-y,-y,+z 
      11 +x,x-y,+z+1/2 
      12 +y,+x,+z 

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Yb
Yb1     0.0          0.0       0.2584(9)    0.8544     Uiso   0.0099(7)     2
Yb
Yb2     0.33333     -0.33333   0.2267(6)    0.8544     Uiso   0.0162(7)     4
Mn
Mn1     0.322(3)     0.0      -0.009(3)     1.0        Uiso   0.0046(15)    6
O-
O1      0.276(9)     0.0       0.139(7)     1.0        Uiso   0.08(2)       6
O-
O2      0.318(8)     0.0      -0.186(5)     1.0        Uiso   0.008(2)      6
O-
O3      0.0          0.0       0.041(8)     1.0        Uiso   0.03(2)       2
O-
O4      0.33333     -0.33333   0.006(5)     1.0        Uiso   0.007(3)      4
Tb
Tb1     0.0          0.0       0.2584(9)    0.1456     Uiso   0.0098(7)     2
Tb
Tb2     0.33333     -0.33333   0.2267(6)    0.1456     Uiso   0.0162(7)     4

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Yb  5.126      
                   Mn  6.0        
                   O- 18.0        
                   Tb  0.874      
 
# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  Yb1       Yb2            3.56732(24)  .      1_455  N
  Yb1       Yb2            3.56727(24)  .      1_555  N
  Yb1       Yb2            3.56732(24)  .      1_565  N
  Yb1       Yb2            3.56727(24)  .      8_555  N
  Yb1       Yb2            3.56732(24)  .      8_565  N
  Yb1       Yb2            3.56732(24)  .      8_665  N
  Yb1       Mn1            3.30591(20)  .      2_555  N
  Yb1       Mn1            3.30591(20)  .      4_555  N
  Yb1       Mn1            3.30591(20)  .      6_555  N
  Yb1       O1             2.16578(12)  .      1_555  N
  Yb1       O1             2.16578(12)  .      3_555  N
  Yb1       O1             2.16578(12)  .      5_555  N
  Yb1       O2             2.05715(13)  .      2_555  N
  Yb1       O2             2.05715(13)  .      4_555  N
  Yb1       O2             2.05715(13)  .      6_555  N
  Yb1       O3             2.46199(21)  .      1_555  N
  Yb1       Tb2            3.56732(24)  .      1_455  N
  Yb1       Tb2            3.56727(24)  .      1_555  N
  Yb1       Tb2            3.56732(24)  .      1_565  N
  Yb1       Tb2            3.56727(24)  .      8_555  N
  Yb1       Tb2            3.56732(24)  .      8_565  N
  Yb1       Tb2            3.56732(24)  .      8_665  N
  Yb2       Yb1            3.56732(24)  .      1_545  N
  Yb2       Yb1            3.56727(24)  .      1_555  N
  Yb2       Yb1            3.56732(24)  .      1_655  N
  Yb2       Yb2            3.54922(25)  .      8_555  N
  Yb2       Yb2            3.54928(25)  .      8_655  N
  Yb2       Yb2            3.54928(25)  .      8_665  N
  Yb2       Mn1            3.37570(20)  .      1_555  N
  Yb2       Mn1            3.37572(20)  .      3_545  N
  Yb2       Mn1            3.37574(20)  .      5_655  N
  Yb2       O1             2.45696(15)  .      1_555  N
  Yb2       O1             2.45700(15)  .      3_545  N
  Yb2       O1             2.45702(15)  .      5_655  N
  Yb2       O2             2.31987(14)  .      2_545  N
  Yb2       O2             2.31985(14)  .      4_655  N
  Yb2       O2             2.31982(14)  .      6_555  N
  Yb2       O4             2.49346(21)  .      1_555  N
  Yb2       O4             3.16699(27)  .      7_655  N
  Yb2       Tb1            3.56732(24)  .      1_545  N
  Yb2       Tb1            3.56727(24)  .      1_555  N
  Yb2       Tb1            3.56732(24)  .      1_655  N
  Yb2       Tb2            3.54922(25)  .      8_555  N
  Yb2       Tb2            3.54928(25)  .      8_655  N
  Yb2       Tb2            3.54928(25)  .      8_665  N
  Mn1       Yb1            3.30591(20)  .      2_554  N
  Mn1       Yb2            3.37570(20)  .      1_555  N
  Mn1       Yb2            3.37574(20)  .      8_665  N
  Mn1       O1             1.68894(14)  .      1_555  N
  Mn1       O2             2.01234(17)  .      1_555  N
  Mn1       O3             2.05682(13)  .      1_555  N
  Mn1       O4             2.09018(14)  .      1_555  N
  Mn1       O4             2.09024(14)  .      8_665  N
  Mn1       Tb1            3.30591(20)  .      2_554  N
  Mn1       Tb2            3.37570(20)  .      1_555  N
  Mn1       Tb2            3.37574(20)  .      8_665  N
  O1        Yb1            2.16578(12)  .      1_555  N
  O1        Yb2            2.45696(15)  .      1_555  N
  O1        Yb2            2.45702(15)  .      8_665  N
  O1        Mn1            1.68894(14)  .      1_555  N
  O1        O3             2.02621(11)  .      1_555  N
  O1        Tb1            2.16578(12)  .      1_555  N
  O1        Tb2            2.45696(15)  .      1_555  N
  O1        Tb2            2.45702(15)  .      8_665  N
  O2        Yb1            2.05715(13)  .      2_554  N
  O2        Yb2            2.31982(14)  .      2_554  N
  O2        Yb2            2.31985(14)  .      7_654  N
  O2        Mn1            2.01234(17)  .      1_555  N
  O2        Tb1            2.05715(13)  .      2_554  N
  O2        Tb2            2.31982(14)  .      2_554  N
  O2        Tb2            2.31985(14)  .      7_654  N
  O3        Yb1            2.46199(21)  .      1_555  N
  O3        Mn1            2.05682(13)  .      1_555  N
  O3        Mn1            2.05682(13)  .      3_555  N
  O3        Mn1            2.05682(13)  .      5_555  N
  O3        O1             2.02621(11)  .      1_555  N
  O3        O1             2.02621(11)  .      3_555  N
  O3        O1             2.02621(11)  .      5_555  N
  O3        Tb1            2.46199(21)  .      1_555  N
  O4        Yb2            2.49346(21)  .      1_555  N
  O4        Yb2            3.16699(27)  .      7_654  N
  O4        Mn1            2.09018(14)  .      1_555  N
  O4        Mn1            2.09021(14)  .      3_545  N
  O4        Mn1            2.09024(14)  .      5_655  N
  O4        Tb2            2.49346(21)  .      1_555  N
  Tb1       Yb2            3.56732(24)  .      1_455  N
  Tb1       Yb2            3.56727(24)  .      1_555  N
  Tb1       Yb2            3.56732(24)  .      1_565  N
  Tb1       Yb2            3.56727(24)  .      8_555  N
  Tb1       Yb2            3.56732(24)  .      8_565  N
  Tb1       Yb2            3.56732(24)  .      8_665  N
  Tb1       Mn1            3.30591(20)  .      2_555  N
  Tb1       Mn1            3.30591(20)  .      4_555  N
  Tb1       Mn1            3.30591(20)  .      6_555  N
  Tb1       O1             2.16578(12)  .      1_555  N
  Tb1       O1             2.16578(12)  .      3_555  N
  Tb1       O1             2.16578(12)  .      5_555  N
  Tb1       O2             2.05715(13)  .      2_555  N
  Tb1       O2             2.05715(13)  .      4_555  N
  Tb1       O2             2.05715(13)  .      6_555  N
  Tb1       O3             2.46199(21)  .      1_555  N
  Tb1       Tb2            3.56732(24)  .      1_455  N
  Tb1       Tb2            3.56727(24)  .      1_555  N
  Tb1       Tb2            3.56732(24)  .      1_565  N
  Tb1       Tb2            3.56727(24)  .      8_555  N
  Tb1       Tb2            3.56732(24)  .      8_565  N
  Tb1       Tb2            3.56732(24)  .      8_665  N
  Tb2       Yb1            3.56732(24)  .      1_545  N
  Tb2       Yb1            3.56727(24)  .      1_555  N
  Tb2       Yb1            3.56732(24)  .      1_655  N
  Tb2       Yb2            3.54922(25)  .      8_555  N
  Tb2       Yb2            3.54928(25)  .      8_655  N
  Tb2       Yb2            3.54928(25)  .      8_665  N
  Tb2       Mn1            3.37570(20)  .      1_555  N
  Tb2       Mn1            3.37572(20)  .      3_545  N
  Tb2       Mn1            3.37574(20)  .      5_655  N
  Tb2       O1             2.45696(15)  .      1_555  N
  Tb2       O1             2.45700(15)  .      3_545  N
  Tb2       O1             2.45702(15)  .      5_655  N
  Tb2       O2             2.31987(14)  .      2_545  N
  Tb2       O2             2.31985(14)  .      4_655  N
  Tb2       O2             2.31982(14)  .      6_555  N
  Tb2       O4             2.49346(21)  .      1_555  N
  Tb2       Tb1            3.56732(24)  .      1_545  N
  Tb2       Tb1            3.56727(24)  .      1_555  N
  Tb2       Tb1            3.56732(24)  .      1_655  N
  Tb2       Tb2            3.54922(25)  .      8_555  N
  Tb2       Tb2            3.54928(25)  .      8_655  N
  Tb2       Tb2            3.54928(25)  .      8_665  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  Yb2       Yb1       Yb2          119.00390(20)      1_455  .      1_555  N
  Yb2       Yb1       Yb2          119.00250(20)      1_455  .      1_565  N
  Yb2       Yb1       Yb2           59.66610(10)      1_455  .      8_555  N
  Yb2       Yb1       Yb2           59.66560(10)      1_455  .      8_565  N
  Yb2       Yb1       Yb2           168.4689(12)      1_455  .      8_665  N
  Yb2       Yb1       O1            127.6779(29)      1_455  .      1_555  N
  Yb2       Yb1       O1              86.4100(6)      1_455  .      3_555  N
  Yb2       Yb1       O1             42.5714(15)      1_455  .      5_555  N
  Yb2       Yb1       O2           148.28160(30)      1_455  .      2_555  N
  Yb2       Yb1       O2             37.9346(15)      1_455  .      4_555  N
  Yb2       Yb1       O2              91.7752(4)      1_455  .      6_555  N
  Yb2       Yb1       O3              84.2345(6)      1_455  .      1_555  N
  Yb2       Yb1       Tb2                    0.0      1_455  .      1_455  N
  Yb2       Yb1       Tb2          119.00390(20)      1_455  .      1_555  N
  Yb2       Yb1       Tb2          119.00250(20)      1_455  .      1_565  N
  Yb2       Yb1       Tb2           59.66610(10)      1_455  .      8_555  N
  Yb2       Yb1       Tb2           59.66560(10)      1_455  .      8_565  N
  Yb2       Yb1       Tb2           168.4689(12)      1_455  .      8_665  N
  Yb2       Yb1       Yb2          119.00390(20)      1_555  .      1_565  N
  Yb2       Yb1       Yb2           59.66560(10)      1_555  .      8_555  N
  Yb2       Yb1       Yb2           168.4689(12)      1_555  .      8_565  N
  Yb2       Yb1       Yb2           59.66610(10)      1_555  .      8_665  N
  Yb2       Yb1       O1             42.5711(15)      1_555  .      1_555  N
  Yb2       Yb1       O1            127.6776(29)      1_555  .      3_555  N
  Yb2       Yb1       O1              86.4103(6)      1_555  .      5_555  N
  Yb2       Yb1       O2              91.7747(4)      1_555  .      2_555  N
  Yb2       Yb1       O2           148.28220(30)      1_555  .      4_555  N
  Yb2       Yb1       O2             37.9351(15)      1_555  .      6_555  N
  Yb2       Yb1       O3              84.2344(6)      1_555  .      1_555  N
  Yb2       Yb1       Tb2          119.00390(20)      1_555  .      1_455  N
  Yb2       Yb1       Tb2                    0.0      1_555  .      1_555  N
  Yb2       Yb1       Tb2          119.00390(20)      1_555  .      1_565  N
  Yb2       Yb1       Tb2           59.66560(10)      1_555  .      8_555  N
  Yb2       Yb1       Tb2           168.4689(12)      1_555  .      8_565  N
  Yb2       Yb1       Tb2           59.66610(10)      1_555  .      8_665  N
  Yb2       Yb1       Yb2           168.4689(12)      1_565  .      8_555  N
  Yb2       Yb1       Yb2           59.66460(10)      1_565  .      8_565  N
  Yb2       Yb1       Yb2           59.66560(10)      1_565  .      8_665  N
  Yb2       Yb1       O1              86.4108(6)      1_565  .      1_555  N
  Yb2       Yb1       O1             42.5708(15)      1_565  .      3_555  N
  Yb2       Yb1       O1            127.6774(29)      1_565  .      5_555  N
  Yb2       Yb1       O2             37.9354(15)      1_565  .      2_555  N
  Yb2       Yb1       O2              91.7742(4)      1_565  .      4_555  N
  Yb2       Yb1       O2           148.28250(30)      1_565  .      6_555  N
  Yb2       Yb1       O3              84.2345(6)      1_565  .      1_555  N
  Yb2       Yb1       Tb2          119.00250(20)      1_565  .      1_455  N
  Yb2       Yb1       Tb2          119.00390(20)      1_565  .      1_555  N
  Yb2       Yb1       Tb2                    0.0      1_565  .      1_565  N
  Yb2       Yb1       Tb2           168.4689(12)      1_565  .      8_555  N
  Yb2       Yb1       Tb2           59.66460(10)      1_565  .      8_565  N
  Yb2       Yb1       Tb2           59.66560(10)      1_565  .      8_665  N
  Yb2       Yb1       Yb2          119.00390(20)      8_555  .      8_565  N
  Yb2       Yb1       Yb2          119.00390(20)      8_555  .      8_665  N
  Yb2       Yb1       O1              86.4103(6)      8_555  .      1_555  N
  Yb2       Yb1       O1            127.6776(29)      8_555  .      3_555  N
  Yb2       Yb1       O1             42.5711(15)      8_555  .      5_555  N
  Yb2       Yb1       O2           148.28220(30)      8_555  .      2_555  N
  Yb2       Yb1       O2              91.7747(4)      8_555  .      4_555  N
  Yb2       Yb1       O2             37.9351(15)      8_555  .      6_555  N
  Yb2       Yb1       O3              84.2344(6)      8_555  .      1_555  N
  Yb2       Yb1       Tb2           59.66610(10)      8_555  .      1_455  N
  Yb2       Yb1       Tb2           59.66560(10)      8_555  .      1_555  N
  Yb2       Yb1       Tb2           168.4689(12)      8_555  .      1_565  N
  Yb2       Yb1       Tb2                    0.0      8_555  .      8_555  N
  Yb2       Yb1       Tb2          119.00390(20)      8_555  .      8_565  N
  Yb2       Yb1       Tb2          119.00390(20)      8_555  .      8_665  N
  Yb2       Yb1       Yb2          119.00250(20)      8_565  .      8_665  N
  Yb2       Yb1       O1            127.6774(29)      8_565  .      1_555  N
  Yb2       Yb1       O1             42.5709(15)      8_565  .      3_555  N
  Yb2       Yb1       O1              86.4108(6)      8_565  .      5_555  N
  Yb2       Yb1       O2              91.7742(4)      8_565  .      2_555  N
  Yb2       Yb1       O2             37.9354(15)      8_565  .      4_555  N
  Yb2       Yb1       O2           148.28250(30)      8_565  .      6_555  N
  Yb2       Yb1       O3              84.2345(6)      8_565  .      1_555  N
  Yb2       Yb1       Tb2           59.66560(10)      8_565  .      1_455  N
  Yb2       Yb1       Tb2           168.4689(12)      8_565  .      1_555  N
  Yb2       Yb1       Tb2           59.66460(10)      8_565  .      1_565  N
  Yb2       Yb1       Tb2          119.00390(20)      8_565  .      8_555  N
  Yb2       Yb1       Tb2                    0.0      8_565  .      8_565  N
  Yb2       Yb1       Tb2          119.00250(20)      8_565  .      8_665  N
  Yb2       Yb1       O1             42.5714(15)      8_665  .      1_555  N
  Yb2       Yb1       O1              86.4100(6)      8_665  .      3_555  N
  Yb2       Yb1       O1            127.6779(29)      8_665  .      5_555  N
  Yb2       Yb1       O2             37.9346(15)      8_665  .      2_555  N
  Yb2       Yb1       O2           148.28160(30)      8_665  .      4_555  N
  Yb2       Yb1       O2              91.7752(4)      8_665  .      6_555  N
  Yb2       Yb1       O3              84.2345(6)      8_665  .      1_555  N
  Yb2       Yb1       Tb2           168.4689(12)      8_665  .      1_455  N
  Yb2       Yb1       Tb2           59.66610(10)      8_665  .      1_555  N
  Yb2       Yb1       Tb2           59.66560(10)      8_665  .      1_565  N
  Yb2       Yb1       Tb2          119.00390(20)      8_665  .      8_555  N
  Yb2       Yb1       Tb2          119.00250(20)      8_665  .      8_565  N
  Yb2       Yb1       Tb2                    0.0      8_665  .      8_665  N
  O1        Yb1       O1               85.259(4)      1_555  .      3_555  N
  O1        Yb1       O1               85.259(4)      1_555  .      5_555  N
  O1        Yb1       O2             79.6400(30)      1_555  .      2_555  N
  O1        Yb1       O2            159.4023(12)      1_555  .      4_555  N
  O1        Yb1       O2             79.6400(30)      1_555  .      6_555  N
  O1        Yb1       O3             51.4465(30)      1_555  .      1_555  N
  O1        Yb1       Tb2           127.6779(29)      1_555  .      1_455  N
  O1        Yb1       Tb2            42.5711(15)      1_555  .      1_555  N
  O1        Yb1       Tb2             86.4108(6)      1_555  .      1_565  N
  O1        Yb1       Tb2             86.4103(6)      1_555  .      8_555  N
  O1        Yb1       Tb2           127.6774(29)      1_555  .      8_565  N
  O1        Yb1       Tb2            42.5714(15)      1_555  .      8_665  N
  O1        Yb1       O1               85.259(4)      3_555  .      5_555  N
  O1        Yb1       O2             79.6400(30)      3_555  .      2_555  N
  O1        Yb1       O2             79.6400(30)      3_555  .      4_555  N
  O1        Yb1       O2            159.4023(12)      3_555  .      6_555  N
  O1        Yb1       O3             51.4465(30)      3_555  .      1_555  N
  O1        Yb1       Tb2             86.4100(6)      3_555  .      1_455  N
  O1        Yb1       Tb2           127.6776(29)      3_555  .      1_555  N
  O1        Yb1       Tb2            42.5708(15)      3_555  .      1_565  N
  O1        Yb1       Tb2           127.6776(29)      3_555  .      8_555  N
  O1        Yb1       Tb2            42.5709(15)      3_555  .      8_565  N
  O1        Yb1       Tb2             86.4100(6)      3_555  .      8_665  N
  O1        Yb1       O2            159.4023(12)      5_555  .      2_555  N
  O1        Yb1       O2             79.6400(30)      5_555  .      4_555  N
  O1        Yb1       O2             79.6400(30)      5_555  .      6_555  N
  O1        Yb1       O3             51.4464(30)      5_555  .      1_555  N
  O1        Yb1       Tb2            42.5714(15)      5_555  .      1_455  N
  O1        Yb1       Tb2             86.4103(6)      5_555  .      1_555  N
  O1        Yb1       Tb2           127.6774(29)      5_555  .      1_565  N
  O1        Yb1       Tb2            42.5711(15)      5_555  .      8_555  N
  O1        Yb1       Tb2             86.4108(6)      5_555  .      8_565  N
  O1        Yb1       Tb2           127.6779(29)      5_555  .      8_665  N
  O2        Yb1       O2            110.9432(17)      2_555  .      4_555  N
  O2        Yb1       O2            110.9432(17)      2_555  .      6_555  N
  O2        Yb1       O3            107.9558(18)      2_555  .      1_555  N
  O2        Yb1       Tb2          148.28160(30)      2_555  .      1_455  N
  O2        Yb1       Tb2             91.7747(4)      2_555  .      1_555  N
  O2        Yb1       Tb2            37.9354(15)      2_555  .      1_565  N
  O2        Yb1       Tb2          148.28220(30)      2_555  .      8_555  N
  O2        Yb1       Tb2             91.7742(4)      2_555  .      8_565  N
  O2        Yb1       Tb2            37.9346(15)      2_555  .      8_665  N
  O2        Yb1       O2            110.9432(17)      4_555  .      6_555  N
  O2        Yb1       O3            107.9558(18)      4_555  .      1_555  N
  O2        Yb1       Tb2            37.9346(15)      4_555  .      1_455  N
  O2        Yb1       Tb2          148.28220(30)      4_555  .      1_555  N
  O2        Yb1       Tb2             91.7742(4)      4_555  .      1_565  N
  O2        Yb1       Tb2             91.7747(4)      4_555  .      8_555  N
  O2        Yb1       Tb2            37.9354(15)      4_555  .      8_565  N
  O2        Yb1       Tb2          148.28160(30)      4_555  .      8_665  N
  O2        Yb1       O3            107.9558(18)      6_555  .      1_555  N
  O2        Yb1       Tb2             91.7752(4)      6_555  .      1_455  N
  O2        Yb1       Tb2            37.9351(15)      6_555  .      1_555  N
  O2        Yb1       Tb2          148.28250(30)      6_555  .      1_565  N
  O2        Yb1       Tb2            37.9351(15)      6_555  .      8_555  N
  O2        Yb1       Tb2          148.28250(30)      6_555  .      8_565  N
  O2        Yb1       Tb2             91.7752(4)      6_555  .      8_665  N
  O3        Yb1       Tb2             84.2345(6)      1_555  .      1_455  N
  O3        Yb1       Tb2             84.2344(6)      1_555  .      1_555  N
  O3        Yb1       Tb2             84.2345(6)      1_555  .      1_565  N
  O3        Yb1       Tb2             84.2344(6)      1_555  .      8_555  N
  O3        Yb1       Tb2             84.2345(6)      1_555  .      8_565  N
  O3        Yb1       Tb2             84.2345(6)      1_555  .      8_665  N
  Tb2       Yb1       Tb2          119.00390(20)      1_455  .      1_555  N
  Tb2       Yb1       Tb2          119.00250(20)      1_455  .      1_565  N
  Tb2       Yb1       Tb2           59.66610(10)      1_455  .      8_555  N
  Tb2       Yb1       Tb2           59.66560(10)      1_455  .      8_565  N
  Tb2       Yb1       Tb2           168.4689(12)      1_455  .      8_665  N
  Tb2       Yb1       Tb2          119.00390(20)      1_555  .      1_565  N
  Tb2       Yb1       Tb2           59.66560(10)      1_555  .      8_555  N
  Tb2       Yb1       Tb2           168.4689(12)      1_555  .      8_565  N
  Tb2       Yb1       Tb2           59.66610(10)      1_555  .      8_665  N
  Tb2       Yb1       Tb2           168.4689(12)      1_565  .      8_555  N
  Tb2       Yb1       Tb2           59.66460(10)      1_565  .      8_565  N
  Tb2       Yb1       Tb2           59.66560(10)      1_565  .      8_665  N
  Tb2       Yb1       Tb2          119.00390(20)      8_555  .      8_565  N
  Tb2       Yb1       Tb2          119.00390(20)      8_555  .      8_665  N
  Tb2       Yb1       Tb2          119.00250(20)      8_565  .      8_665  N
  Yb1       Yb2       Yb1          119.00390(20)      1_545  .      1_555  N
  Yb1       Yb2       Yb1          119.00250(20)      1_545  .      1_655  N
  Yb1       Yb2       Yb2                60.1677      1_545  .      8_555  N
  Yb1       Yb2       Yb2                60.1672      1_545  .      8_655  N
  Yb1       Yb2       Yb2            174.2345(6)      1_545  .      8_665  N
  Yb1       Yb2       O1             139.3907(5)      1_545  .      1_555  N
  Yb1       Yb2       O1             36.6067(23)      1_545  .      3_545  N
  Yb1       Yb2       O1            99.50770(30)      1_545  .      5_655  N
  Yb1       Yb2       O2              33.0350(9)      1_545  .      2_545  N
  Yb1       Yb2       O2            135.8990(20)      1_545  .      4_655  N
  Yb1       Yb2       O2              89.4997(5)      1_545  .      6_555  N
  Yb1       Yb2       O4              95.7655(6)      1_545  .      1_555  N
  Yb1       Yb2       Tb1                    0.0      1_545  .      1_545  N
  Yb1       Yb2       Tb1          119.00390(20)      1_545  .      1_555  N
  Yb1       Yb2       Tb1          119.00250(20)      1_545  .      1_655  N
  Yb1       Yb2       Tb2                60.1677      1_545  .      8_555  N
  Yb1       Yb2       Tb2                60.1672      1_545  .      8_655  N
  Yb1       Yb2       Tb2            174.2345(6)      1_545  .      8_665  N
  Yb1       Yb2       Yb1          119.00390(20)      1_555  .      1_655  N
  Yb1       Yb2       Yb2                60.1672      1_555  .      8_555  N
  Yb1       Yb2       Yb2            174.2344(6)      1_555  .      8_655  N
  Yb1       Yb2       Yb2                60.1677      1_555  .      8_665  N
  Yb1       Yb2       O1             36.6074(23)      1_555  .      1_555  N
  Yb1       Yb2       O1            99.50950(30)      1_555  .      3_545  N
  Yb1       Yb2       O1             139.3907(5)      1_555  .      5_655  N
  Yb1       Yb2       O2            135.9006(20)      1_555  .      2_545  N
  Yb1       Yb2       O2              89.5005(5)      1_555  .      4_655  N
  Yb1       Yb2       O2              33.0356(9)      1_555  .      6_555  N
  Yb1       Yb2       O4              95.7656(6)      1_555  .      1_555  N
  Yb1       Yb2       Tb1          119.00390(20)      1_555  .      1_545  N
  Yb1       Yb2       Tb1                    0.0      1_555  .      1_555  N
  Yb1       Yb2       Tb1          119.00390(20)      1_555  .      1_655  N
  Yb1       Yb2       Tb2                60.1672      1_555  .      8_555  N
  Yb1       Yb2       Tb2            174.2344(6)      1_555  .      8_655  N
  Yb1       Yb2       Tb2                60.1677      1_555  .      8_665  N
  Yb1       Yb2       Yb2            174.2345(6)      1_655  .      8_555  N
  Yb1       Yb2       Yb2                60.1662      1_655  .      8_655  N
  Yb1       Yb2       Yb2                60.1672      1_655  .      8_665  N
  Yb1       Yb2       O1            99.50880(30)      1_655  .      1_555  N
  Yb1       Yb2       O1             139.3889(5)      1_655  .      3_545  N
  Yb1       Yb2       O1             36.6068(23)      1_655  .      5_655  N
  Yb1       Yb2       O2              89.4988(5)      1_655  .      2_545  N
  Yb1       Yb2       O2              33.0347(9)      1_655  .      4_655  N
  Yb1       Yb2       O2            135.9005(20)      1_655  .      6_555  N
  Yb1       Yb2       O4              95.7655(6)      1_655  .      1_555  N
  Yb1       Yb2       Tb1          119.00250(20)      1_655  .      1_545  N
  Yb1       Yb2       Tb1          119.00390(20)      1_655  .      1_555  N
  Yb1       Yb2       Tb1                    0.0      1_655  .      1_655  N
  Yb1       Yb2       Tb2            174.2345(6)      1_655  .      8_555  N
  Yb1       Yb2       Tb2                60.1662      1_655  .      8_655  N
  Yb1       Yb2       Tb2                60.1672      1_655  .      8_665  N
  Yb2       Yb2       Yb2               120.0005      8_555  .      8_655  N
  Yb2       Yb2       Yb2               120.0005      8_555  .      8_665  N
  Yb2       Yb2       O1            82.80260(10)      8_555  .      1_555  N
  Yb2       Yb2       O1             43.7580(11)      8_555  .      3_545  N
  Yb2       Yb2       O1            147.9481(16)      8_555  .      5_655  N
  Yb2       Yb2       O2                 88.0278      8_555  .      2_545  N
  Yb2       Yb2       O2            143.0735(15)      8_555  .      4_655  N
  Yb2       Yb2       O2             40.0949(14)      8_555  .      6_555  N
  Yb2       Yb2       O4                    90.0      8_555  .      1_555  N
  Yb2       Yb2       Tb1                60.1677      8_555  .      1_545  N
  Yb2       Yb2       Tb1                60.1672      8_555  .      1_555  N
  Yb2       Yb2       Tb1            174.2345(6)      8_555  .      1_655  N
  Yb2       Yb2       Tb2                    0.0      8_555  .      8_555  N
  Yb2       Yb2       Tb2               120.0005      8_555  .      8_655  N
  Yb2       Yb2       Tb2               120.0005      8_555  .      8_665  N
  Yb2       Yb2       Yb2                119.999      8_655  .      8_665  N
  Yb2       Yb2       O1            147.9475(16)      8_655  .      1_555  N
  Yb2       Yb2       O1            82.80190(10)      8_655  .      3_545  N
  Yb2       Yb2       O1             43.7563(11)      8_655  .      5_655  N
  Yb2       Yb2       O2             40.0948(14)      8_655  .      2_545  N
  Yb2       Yb2       O2                  88.026      8_655  .      4_655  N
  Yb2       Yb2       O2            143.0726(15)      8_655  .      6_555  N
  Yb2       Yb2       O4                    90.0      8_655  .      1_555  N
  Yb2       Yb2       Tb1                60.1672      8_655  .      1_545  N
  Yb2       Yb2       Tb1            174.2344(6)      8_655  .      1_555  N
  Yb2       Yb2       Tb1                60.1662      8_655  .      1_655  N
  Yb2       Yb2       Tb2               120.0005      8_655  .      8_555  N
  Yb2       Yb2       Tb2                    0.0      8_655  .      8_655  N
  Yb2       Yb2       Tb2                119.999      8_655  .      8_665  N
  Yb2       Yb2       O1             43.7575(11)      8_665  .      1_555  N
  Yb2       Yb2       O1            147.9492(16)      8_665  .      3_545  N
  Yb2       Yb2       O1            82.80240(10)      8_665  .      5_655  N
  Yb2       Yb2       O2            143.0723(15)      8_665  .      2_545  N
  Yb2       Yb2       O2             40.0954(14)      8_665  .      4_655  N
  Yb2       Yb2       O2                 88.0282      8_665  .      6_555  N
  Yb2       Yb2       O4                    90.0      8_665  .      1_555  N
  Yb2       Yb2       Tb1            174.2345(6)      8_665  .      1_545  N
  Yb2       Yb2       Tb1                60.1677      8_665  .      1_555  N
  Yb2       Yb2       Tb1                60.1672      8_665  .      1_655  N
  Yb2       Yb2       Tb2               120.0005      8_665  .      8_555  N
  Yb2       Yb2       Tb2                119.999      8_665  .      8_655  N
  Yb2       Yb2       Tb2                    0.0      8_665  .      8_665  N
  O1        Yb2       O1            104.8191(26)      1_555  .      3_545  N
  O1        Yb2       O1            104.8185(26)      1_555  .      5_655  N
  O1        Yb2       O2           170.73250(20)      1_555  .      2_545  N
  O1        Yb2       O2             83.7153(24)      1_555  .      4_655  N
  O1        Yb2       O2             68.9300(31)      1_555  .      6_555  N
  O1        Yb2       O4             66.2012(23)      1_555  .      1_555  N
  O1        Yb2       Tb1            139.3907(5)      1_555  .      1_545  N
  O1        Yb2       Tb1            36.6074(23)      1_555  .      1_555  N
  O1        Yb2       Tb1           99.50880(30)      1_555  .      1_655  N
  O1        Yb2       Tb2           82.80260(10)      1_555  .      8_555  N
  O1        Yb2       Tb2           147.9475(16)      1_555  .      8_655  N
  O1        Yb2       Tb2            43.7575(11)      1_555  .      8_665  N
  O1        Yb2       O1            104.8175(26)      3_545  .      5_655  N
  O1        Yb2       O2             68.9286(31)      3_545  .      2_545  N
  O1        Yb2       O2           170.72980(20)      3_545  .      4_655  N
  O1        Yb2       O2             83.7152(24)      3_545  .      6_555  N
  O1        Yb2       O4             66.2015(23)      3_545  .      1_555  N
  O1        Yb2       Tb1            36.6067(23)      3_545  .      1_545  N
  O1        Yb2       Tb1           99.50950(30)      3_545  .      1_555  N
  O1        Yb2       Tb1            139.3889(5)      3_545  .      1_655  N
  O1        Yb2       Tb2            43.7580(11)      3_545  .      8_555  N
  O1        Yb2       Tb2           82.80190(10)      3_545  .      8_655  N
  O1        Yb2       Tb2           147.9492(16)      3_545  .      8_665  N
  O1        Yb2       O2             83.7136(24)      5_655  .      2_545  N
  O1        Yb2       O2             68.9286(31)      5_655  .      4_655  N
  O1        Yb2       O2           170.73230(20)      5_655  .      6_555  N
  O1        Yb2       O4             66.2018(23)      5_655  .      1_555  N
  O1        Yb2       Tb1           99.50770(30)      5_655  .      1_545  N
  O1        Yb2       Tb1            139.3907(5)      5_655  .      1_555  N
  O1        Yb2       Tb1            36.6068(23)      5_655  .      1_655  N
  O1        Yb2       Tb2           147.9481(16)      5_655  .      8_555  N
  O1        Yb2       Tb2            43.7563(11)      5_655  .      8_655  N
  O1        Yb2       Tb2           82.80240(10)      5_655  .      8_665  N
  O2        Yb2       O2            103.0264(29)      2_545  .      4_655  N
  O2        Yb2       O2            103.0273(29)      2_545  .      6_555  N
  O2        Yb2       O4            115.3310(24)      2_545  .      1_555  N
  O2        Yb2       Tb1             33.0350(9)      2_545  .      1_545  N
  O2        Yb2       Tb1           135.9006(20)      2_545  .      1_555  N
  O2        Yb2       Tb1             89.4988(5)      2_545  .      1_655  N
  O2        Yb2       Tb2                88.0278      2_545  .      8_555  N
  O2        Yb2       Tb2            40.0948(14)      2_545  .      8_655  N
  O2        Yb2       Tb2           143.0723(15)      2_545  .      8_665  N
  O2        Yb2       O2            103.0281(29)      4_655  .      6_555  N
  O2        Yb2       O4            115.3312(24)      4_655  .      1_555  N
  O2        Yb2       Tb1           135.8990(20)      4_655  .      1_545  N
  O2        Yb2       Tb1             89.5005(5)      4_655  .      1_555  N
  O2        Yb2       Tb1             33.0347(9)      4_655  .      1_655  N
  O2        Yb2       Tb2           143.0735(15)      4_655  .      8_555  N
  O2        Yb2       Tb2                 88.026      4_655  .      8_655  N
  O2        Yb2       Tb2            40.0954(14)      4_655  .      8_665  N
  O2        Yb2       O4            115.3316(24)      6_555  .      1_555  N
  O2        Yb2       Tb1             89.4997(5)      6_555  .      1_545  N
  O2        Yb2       Tb1             33.0356(9)      6_555  .      1_555  N
  O2        Yb2       Tb1           135.9005(20)      6_555  .      1_655  N
  O2        Yb2       Tb2            40.0949(14)      6_555  .      8_555  N
  O2        Yb2       Tb2           143.0726(15)      6_555  .      8_655  N
  O2        Yb2       Tb2                88.0282      6_555  .      8_665  N
  O4        Yb2       Tb1             95.7655(6)      1_555  .      1_545  N
  O4        Yb2       Tb1             95.7656(6)      1_555  .      1_555  N
  O4        Yb2       Tb1             95.7655(6)      1_555  .      1_655  N
  O4        Yb2       Tb2                   90.0      1_555  .      8_555  N
  O4        Yb2       Tb2                   90.0      1_555  .      8_655  N
  O4        Yb2       Tb2                   90.0      1_555  .      8_665  N
  Tb1       Yb2       Tb1          119.00390(20)      1_545  .      1_555  N
  Tb1       Yb2       Tb1          119.00250(20)      1_545  .      1_655  N
  Tb1       Yb2       Tb2                60.1677      1_545  .      8_555  N
  Tb1       Yb2       Tb2                60.1672      1_545  .      8_655  N
  Tb1       Yb2       Tb2            174.2345(6)      1_545  .      8_665  N
  Tb1       Yb2       Tb1          119.00390(20)      1_555  .      1_655  N
  Tb1       Yb2       Tb2                60.1672      1_555  .      8_555  N
  Tb1       Yb2       Tb2            174.2344(6)      1_555  .      8_655  N
  Tb1       Yb2       Tb2                60.1677      1_555  .      8_665  N
  Tb1       Yb2       Tb2            174.2345(6)      1_655  .      8_555  N
  Tb1       Yb2       Tb2                60.1662      1_655  .      8_655  N
  Tb1       Yb2       Tb2                60.1672      1_655  .      8_665  N
  Tb2       Yb2       Tb2               120.0005      8_555  .      8_655  N
  Tb2       Yb2       Tb2               120.0005      8_555  .      8_665  N
  Tb2       Yb2       Tb2                119.999      8_655  .      8_665  N
  O1        Mn1       O2            169.4996(11)      1_555  .      1_555  N
  O1        Mn1       O3              64.6239(6)      1_555  .      1_555  N
  O1        Mn1       O4             90.7172(10)      1_555  .      1_555  N
  O1        Mn1       O4             90.7174(10)      1_555  .      8_665  N
  O2        Mn1       O3            104.8757(17)      1_555  .      1_555  N
  O2        Mn1       O4              94.8158(4)      1_555  .      1_555  N
  O2        Mn1       O4              94.8157(4)      1_555  .      8_665  N
  O3        Mn1       O4             118.8558(6)      1_555  .      1_555  N
  O3        Mn1       O4             118.8558(6)      1_555  .      8_665  N
  O4        Mn1       O4           116.21130(10)      1_555  .      8_665  N
  Yb1       O1        Yb2             100.822(4)      1_555  .      1_555  N
  Yb1       O1        Yb2             100.822(4)      1_555  .      8_665  N
  Yb1       O1        Mn1           138.3596(20)      1_555  .      1_555  N
  Yb1       O1        Tb1                    0.0      1_555  .      1_555  N
  Yb1       O1        Tb2             100.822(4)      1_555  .      1_555  N
  Yb1       O1        Tb2             100.822(4)      1_555  .      8_665  N
  Yb2       O1        Yb2            92.4862(21)      1_555  .      8_665  N
  Yb2       O1        Mn1           107.5760(30)      1_555  .      1_555  N
  Yb2       O1        Tb1             100.822(4)      1_555  .      1_555  N
  Yb2       O1        Tb2                    0.0      1_555  .      1_555  N
  Yb2       O1        Tb2            92.4862(21)      1_555  .      8_665  N
  Yb2       O1        Mn1           107.5754(30)      8_665  .      1_555  N
  Yb2       O1        Tb1             100.822(4)      8_665  .      1_555  N
  Yb2       O1        Tb2            92.4862(21)      8_665  .      1_555  N
  Yb2       O1        Tb2                    0.0      8_665  .      8_665  N
  Mn1       O1        Tb1           138.3596(20)      1_555  .      1_555  N
  Mn1       O1        Tb2           107.5760(30)      1_555  .      1_555  N
  Mn1       O1        Tb2           107.5754(30)      1_555  .      8_665  N
  Tb1       O1        Tb2             100.822(4)      1_555  .      1_555  N
  Tb1       O1        Tb2             100.822(4)      1_555  .      8_665  N
  Tb2       O1        Tb2            92.4862(21)      1_555  .      8_665  N
  Yb1       O2        Yb2           109.0293(23)      2_554  .      2_554  N
  Yb1       O2        Yb2           109.0306(23)      2_554  .      7_654  N
  Yb1       O2        Mn1           108.6502(18)      2_554  .      1_555  N
  Yb1       O2        Tb1                    0.0      2_554  .      2_554  N
  Yb1       O2        Tb2           109.0293(23)      2_554  .      2_554  N
  Yb1       O2        Tb2           109.0306(23)      2_554  .      7_654  N
  Yb2       O2        Yb2            99.8094(27)      2_554  .      7_654  N
  Yb2       O2        Mn1           114.9603(24)      2_554  .      1_555  N
  Yb2       O2        Tb1           109.0293(23)      2_554  .      2_554  N
  Yb2       O2        Tb2                    0.0      2_554  .      2_554  N
  Yb2       O2        Tb2            99.8094(27)      2_554  .      7_654  N
  Yb2       O2        Mn1           114.9600(24)      7_654  .      1_555  N
  Yb2       O2        Tb1           109.0306(23)      7_654  .      2_554  N
  Yb2       O2        Tb2            99.8094(27)      7_654  .      2_554  N
  Yb2       O2        Tb2                    0.0      7_654  .      7_654  N
  Mn1       O2        Tb1           108.6502(18)      1_555  .      2_554  N
  Mn1       O2        Tb2           114.9603(24)      1_555  .      2_554  N
  Mn1       O2        Tb2           114.9600(24)      1_555  .      7_654  N
  Tb1       O2        Tb2           109.0293(23)      2_554  .      2_554  N
  Tb1       O2        Tb2           109.0306(23)      2_554  .      7_654  N
  Tb2       O2        Tb2            99.8094(27)      2_554  .      7_654  N
  Yb1       O3        Mn1           105.5701(16)      1_555  .      1_555  N
  Yb1       O3        Mn1           105.5701(16)      1_555  .      3_555  N
  Yb1       O3        Mn1           105.5701(16)      1_555  .      5_555  N
  Yb1       O3        Tb1                    0.0      1_555  .      1_555  N
  Mn1       O3        Mn1           113.0746(14)      1_555  .      3_555  N
  Mn1       O3        Mn1           113.0746(14)      1_555  .      5_555  N
  Mn1       O3        Tb1           105.5701(16)      1_555  .      1_555  N
  Mn1       O3        Mn1           113.0746(14)      3_555  .      5_555  N
  Mn1       O3        Tb1           105.5701(16)      3_555  .      1_555  N
  Mn1       O3        Tb1           105.5701(16)      5_555  .      1_555  N
  Yb2       O4        Mn1             94.4521(5)      1_555  .      1_555  N
  Yb2       O4        Mn1             94.4520(5)      1_555  .      3_545  N
  Yb2       O4        Mn1             94.4520(5)      1_555  .      5_655  N
  Yb2       O4        Tb2                    0.0      1_555  .      1_555  N
  Mn1       O4        Mn1          119.40520(10)      1_555  .      3_545  N
  Mn1       O4        Mn1          119.40390(10)      1_555  .      5_655  N
  Mn1       O4        Tb2             94.4521(5)      1_555  .      1_555  N
  Mn1       O4        Mn1          119.40240(10)      3_545  .      5_655  N
  Mn1       O4        Tb2             94.4520(5)      3_545  .      1_555  N
  Mn1       O4        Tb2             94.4520(5)      5_655  .      1_555  N
  Yb2       Tb1       Yb2          119.00390(20)      1_455  .      1_555  N
  Yb2       Tb1       Yb2          119.00250(20)      1_455  .      1_565  N
  Yb2       Tb1       Yb2           59.66610(10)      1_455  .      8_555  N
  Yb2       Tb1       Yb2           59.66560(10)      1_455  .      8_565  N
  Yb2       Tb1       Yb2           168.4689(12)      1_455  .      8_665  N
  Yb2       Tb1       O1            127.6779(29)      1_455  .      1_555  N
  Yb2       Tb1       O1              86.4100(6)      1_455  .      3_555  N
  Yb2       Tb1       O1             42.5714(15)      1_455  .      5_555  N
  Yb2       Tb1       O2           148.28160(30)      1_455  .      2_555  N
  Yb2       Tb1       O2             37.9346(15)      1_455  .      4_555  N
  Yb2       Tb1       O2              91.7752(4)      1_455  .      6_555  N
  Yb2       Tb1       O3              84.2345(6)      1_455  .      1_555  N
  Yb2       Tb1       Yb2          119.00390(20)      1_555  .      1_565  N
  Yb2       Tb1       Yb2           59.66560(10)      1_555  .      8_555  N
  Yb2       Tb1       Yb2           168.4689(12)      1_555  .      8_565  N
  Yb2       Tb1       Yb2           59.66610(10)      1_555  .      8_665  N
  Yb2       Tb1       O1             42.5711(15)      1_555  .      1_555  N
  Yb2       Tb1       O1            127.6776(29)      1_555  .      3_555  N
  Yb2       Tb1       O1              86.4103(6)      1_555  .      5_555  N
  Yb2       Tb1       O2              91.7747(4)      1_555  .      2_555  N
  Yb2       Tb1       O2           148.28220(30)      1_555  .      4_555  N
  Yb2       Tb1       O2             37.9351(15)      1_555  .      6_555  N
  Yb2       Tb1       O3              84.2344(6)      1_555  .      1_555  N
  Yb2       Tb1       Yb2           168.4689(12)      1_565  .      8_555  N
  Yb2       Tb1       Yb2           59.66460(10)      1_565  .      8_565  N
  Yb2       Tb1       Yb2           59.66560(10)      1_565  .      8_665  N
  Yb2       Tb1       O1              86.4108(6)      1_565  .      1_555  N
  Yb2       Tb1       O1             42.5708(15)      1_565  .      3_555  N
  Yb2       Tb1       O1            127.6774(29)      1_565  .      5_555  N
  Yb2       Tb1       O2             37.9354(15)      1_565  .      2_555  N
  Yb2       Tb1       O2              91.7742(4)      1_565  .      4_555  N
  Yb2       Tb1       O2           148.28250(30)      1_565  .      6_555  N
  Yb2       Tb1       O3              84.2345(6)      1_565  .      1_555  N
  Yb2       Tb1       Yb2          119.00390(20)      8_555  .      8_565  N
  Yb2       Tb1       Yb2          119.00390(20)      8_555  .      8_665  N
  Yb2       Tb1       O1              86.4103(6)      8_555  .      1_555  N
  Yb2       Tb1       O1            127.6776(29)      8_555  .      3_555  N
  Yb2       Tb1       O1             42.5711(15)      8_555  .      5_555  N
  Yb2       Tb1       O2           148.28220(30)      8_555  .      2_555  N
  Yb2       Tb1       O2              91.7747(4)      8_555  .      4_555  N
  Yb2       Tb1       O2             37.9351(15)      8_555  .      6_555  N
  Yb2       Tb1       O3              84.2344(6)      8_555  .      1_555  N
  Yb2       Tb1       Yb2          119.00250(20)      8_565  .      8_665  N
  Yb2       Tb1       O1            127.6774(29)      8_565  .      1_555  N
  Yb2       Tb1       O1             42.5709(15)      8_565  .      3_555  N
  Yb2       Tb1       O1              86.4108(6)      8_565  .      5_555  N
  Yb2       Tb1       O2              91.7742(4)      8_565  .      2_555  N
  Yb2       Tb1       O2             37.9354(15)      8_565  .      4_555  N
  Yb2       Tb1       O2           148.28250(30)      8_565  .      6_555  N
  Yb2       Tb1       O3              84.2345(6)      8_565  .      1_555  N
  Yb2       Tb1       O1             42.5714(15)      8_665  .      1_555  N
  Yb2       Tb1       O1              86.4100(6)      8_665  .      3_555  N
  Yb2       Tb1       O1            127.6779(29)      8_665  .      5_555  N
  Yb2       Tb1       O2             37.9346(15)      8_665  .      2_555  N
  Yb2       Tb1       O2           148.28160(30)      8_665  .      4_555  N
  Yb2       Tb1       O2              91.7752(4)      8_665  .      6_555  N
  Yb2       Tb1       O3              84.2345(6)      8_665  .      1_555  N
  O1        Tb1       O1               85.259(4)      1_555  .      3_555  N
  O1        Tb1       O1               85.259(4)      1_555  .      5_555  N
  O1        Tb1       O2             79.6400(30)      1_555  .      2_555  N
  O1        Tb1       O2            159.4023(12)      1_555  .      4_555  N
  O1        Tb1       O2             79.6400(30)      1_555  .      6_555  N
  O1        Tb1       O3             51.4465(30)      1_555  .      1_555  N
  O1        Tb1       O1               85.259(4)      3_555  .      5_555  N
  O1        Tb1       O2             79.6400(30)      3_555  .      2_555  N
  O1        Tb1       O2             79.6400(30)      3_555  .      4_555  N
  O1        Tb1       O2            159.4023(12)      3_555  .      6_555  N
  O1        Tb1       O3             51.4465(30)      3_555  .      1_555  N
  O1        Tb1       O2            159.4023(12)      5_555  .      2_555  N
  O1        Tb1       O2             79.6400(30)      5_555  .      4_555  N
  O1        Tb1       O2             79.6400(30)      5_555  .      6_555  N
  O1        Tb1       O3             51.4464(30)      5_555  .      1_555  N
  O2        Tb1       O2            110.9432(17)      2_555  .      4_555  N
  O2        Tb1       O2            110.9432(17)      2_555  .      6_555  N
  O2        Tb1       O3            107.9558(18)      2_555  .      1_555  N
  O2        Tb1       O2            110.9432(17)      4_555  .      6_555  N
  O2        Tb1       O3            107.9558(18)      4_555  .      1_555  N
  O2        Tb1       O3            107.9558(18)      6_555  .      1_555  N
  Yb1       Tb2       Yb1          119.00390(20)      1_545  .      1_555  N
  Yb1       Tb2       Yb1          119.00250(20)      1_545  .      1_655  N
  Yb1       Tb2       Yb2                60.1677      1_545  .      8_555  N
  Yb1       Tb2       Yb2                60.1672      1_545  .      8_655  N
  Yb1       Tb2       Yb2            174.2345(6)      1_545  .      8_665  N
  Yb1       Tb2       O1             139.3907(5)      1_545  .      1_555  N
  Yb1       Tb2       O1             36.6067(23)      1_545  .      3_545  N
  Yb1       Tb2       O1            99.50770(30)      1_545  .      5_655  N
  Yb1       Tb2       O2              33.0350(9)      1_545  .      2_545  N
  Yb1       Tb2       O2            135.8990(20)      1_545  .      4_655  N
  Yb1       Tb2       O2              89.4997(5)      1_545  .      6_555  N
  Yb1       Tb2       O4              95.7655(6)      1_545  .      1_555  N
  Yb1       Tb2       Tb2                60.1677      1_545  .      8_555  N
  Yb1       Tb2       Tb2                60.1672      1_545  .      8_655  N
  Yb1       Tb2       Tb2            174.2345(6)      1_545  .      8_665  N
  Yb1       Tb2       Yb1          119.00390(20)      1_555  .      1_655  N
  Yb1       Tb2       Yb2                60.1672      1_555  .      8_555  N
  Yb1       Tb2       Yb2            174.2344(6)      1_555  .      8_655  N
  Yb1       Tb2       Yb2                60.1677      1_555  .      8_665  N
  Yb1       Tb2       O1             36.6074(23)      1_555  .      1_555  N
  Yb1       Tb2       O1            99.50950(30)      1_555  .      3_545  N
  Yb1       Tb2       O1             139.3907(5)      1_555  .      5_655  N
  Yb1       Tb2       O2            135.9006(20)      1_555  .      2_545  N
  Yb1       Tb2       O2              89.5005(5)      1_555  .      4_655  N
  Yb1       Tb2       O2              33.0356(9)      1_555  .      6_555  N
  Yb1       Tb2       O4              95.7656(6)      1_555  .      1_555  N
  Yb1       Tb2       Tb2                60.1672      1_555  .      8_555  N
  Yb1       Tb2       Tb2            174.2344(6)      1_555  .      8_655  N
  Yb1       Tb2       Tb2                60.1677      1_555  .      8_665  N
  Yb1       Tb2       Yb2            174.2345(6)      1_655  .      8_555  N
  Yb1       Tb2       Yb2                60.1662      1_655  .      8_655  N
  Yb1       Tb2       Yb2                60.1672      1_655  .      8_665  N
  Yb1       Tb2       O1            99.50880(30)      1_655  .      1_555  N
  Yb1       Tb2       O1             139.3889(5)      1_655  .      3_545  N
  Yb1       Tb2       O1             36.6068(23)      1_655  .      5_655  N
  Yb1       Tb2       O2              89.4988(5)      1_655  .      2_545  N
  Yb1       Tb2       O2              33.0347(9)      1_655  .      4_655  N
  Yb1       Tb2       O2            135.9005(20)      1_655  .      6_555  N
  Yb1       Tb2       O4              95.7655(6)      1_655  .      1_555  N
  Yb1       Tb2       Tb2            174.2345(6)      1_655  .      8_555  N
  Yb1       Tb2       Tb2                60.1662      1_655  .      8_655  N
  Yb1       Tb2       Tb2                60.1672      1_655  .      8_665  N
  Yb2       Tb2       Yb2               120.0005      8_555  .      8_655  N
  Yb2       Tb2       Yb2               120.0005      8_555  .      8_665  N
  Yb2       Tb2       O1            82.80260(10)      8_555  .      1_555  N
  Yb2       Tb2       O1             43.7580(11)      8_555  .      3_545  N
  Yb2       Tb2       O1            147.9481(16)      8_555  .      5_655  N
  Yb2       Tb2       O2                 88.0278      8_555  .      2_545  N
  Yb2       Tb2       O2            143.0735(15)      8_555  .      4_655  N
  Yb2       Tb2       O2             40.0949(14)      8_555  .      6_555  N
  Yb2       Tb2       O4                    90.0      8_555  .      1_555  N
  Yb2       Tb2       Tb2                    0.0      8_555  .      8_555  N
  Yb2       Tb2       Tb2               120.0005      8_555  .      8_655  N
  Yb2       Tb2       Tb2               120.0005      8_555  .      8_665  N
  Yb2       Tb2       Yb2                119.999      8_655  .      8_665  N
  Yb2       Tb2       O1            147.9475(16)      8_655  .      1_555  N
  Yb2       Tb2       O1            82.80190(10)      8_655  .      3_545  N
  Yb2       Tb2       O1             43.7563(11)      8_655  .      5_655  N
  Yb2       Tb2       O2             40.0948(14)      8_655  .      2_545  N
  Yb2       Tb2       O2                  88.026      8_655  .      4_655  N
  Yb2       Tb2       O2            143.0726(15)      8_655  .      6_555  N
  Yb2       Tb2       O4                    90.0      8_655  .      1_555  N
  Yb2       Tb2       Tb2               120.0005      8_655  .      8_555  N
  Yb2       Tb2       Tb2                    0.0      8_655  .      8_655  N
  Yb2       Tb2       Tb2                119.999      8_655  .      8_665  N
  Yb2       Tb2       O1             43.7575(11)      8_665  .      1_555  N
  Yb2       Tb2       O1            147.9492(16)      8_665  .      3_545  N
  Yb2       Tb2       O1            82.80240(10)      8_665  .      5_655  N
  Yb2       Tb2       O2            143.0723(15)      8_665  .      2_545  N
  Yb2       Tb2       O2             40.0954(14)      8_665  .      4_655  N
  Yb2       Tb2       O2                 88.0282      8_665  .      6_555  N
  Yb2       Tb2       O4                    90.0      8_665  .      1_555  N
  Yb2       Tb2       Tb2               120.0005      8_665  .      8_555  N
  Yb2       Tb2       Tb2                119.999      8_665  .      8_655  N
  Yb2       Tb2       Tb2                    0.0      8_665  .      8_665  N
  O1        Tb2       O1            104.8191(26)      1_555  .      3_545  N
  O1        Tb2       O1            104.8185(26)      1_555  .      5_655  N
  O1        Tb2       O2           170.73250(20)      1_555  .      2_545  N
  O1        Tb2       O2             83.7153(24)      1_555  .      4_655  N
  O1        Tb2       O2             68.9300(31)      1_555  .      6_555  N
  O1        Tb2       O4             66.2012(23)      1_555  .      1_555  N
  O1        Tb2       Tb2           82.80260(10)      1_555  .      8_555  N
  O1        Tb2       Tb2           147.9475(16)      1_555  .      8_655  N
  O1        Tb2       Tb2            43.7575(11)      1_555  .      8_665  N
  O1        Tb2       O1            104.8175(26)      3_545  .      5_655  N
  O1        Tb2       O2             68.9286(31)      3_545  .      2_545  N
  O1        Tb2       O2           170.72980(20)      3_545  .      4_655  N
  O1        Tb2       O2             83.7152(24)      3_545  .      6_555  N
  O1        Tb2       O4             66.2015(23)      3_545  .      1_555  N
  O1        Tb2       Tb2            43.7580(11)      3_545  .      8_555  N
  O1        Tb2       Tb2           82.80190(10)      3_545  .      8_655  N
  O1        Tb2       Tb2           147.9492(16)      3_545  .      8_665  N
  O1        Tb2       O2             83.7136(24)      5_655  .      2_545  N
  O1        Tb2       O2             68.9286(31)      5_655  .      4_655  N
  O1        Tb2       O2           170.73230(20)      5_655  .      6_555  N
  O1        Tb2       O4             66.2018(23)      5_655  .      1_555  N
  O1        Tb2       Tb2           147.9481(16)      5_655  .      8_555  N
  O1        Tb2       Tb2            43.7563(11)      5_655  .      8_655  N
  O1        Tb2       Tb2           82.80240(10)      5_655  .      8_665  N
  O2        Tb2       O2            103.0264(29)      2_545  .      4_655  N
  O2        Tb2       O2            103.0273(29)      2_545  .      6_555  N
  O2        Tb2       O4            115.3310(24)      2_545  .      1_555  N
  O2        Tb2       Tb2                88.0278      2_545  .      8_555  N
  O2        Tb2       Tb2            40.0948(14)      2_545  .      8_655  N
  O2        Tb2       Tb2           143.0723(15)      2_545  .      8_665  N
  O2        Tb2       O2            103.0281(29)      4_655  .      6_555  N
  O2        Tb2       O4            115.3312(24)      4_655  .      1_555  N
  O2        Tb2       Tb2           143.0735(15)      4_655  .      8_555  N
  O2        Tb2       Tb2                 88.026      4_655  .      8_655  N
  O2        Tb2       Tb2            40.0954(14)      4_655  .      8_665  N
  O2        Tb2       O4            115.3316(24)      6_555  .      1_555  N
  O2        Tb2       Tb2            40.0949(14)      6_555  .      8_555  N
  O2        Tb2       Tb2           143.0726(15)      6_555  .      8_655  N
  O2        Tb2       Tb2                88.0282      6_555  .      8_665  N
  O4        Tb2       Tb2                   90.0      1_555  .      8_555  N
  O4        Tb2       Tb2                   90.0      1_555  .      8_655  N
  O4        Tb2       Tb2                   90.0      1_555  .      8_665  N
  Tb2       Tb2       Tb2               120.0005      8_555  .      8_655  N
  Tb2       Tb2       Tb2               120.0005      8_555  .      8_665  N
  Tb2       Tb2       Tb2                119.999      8_655  .      8_665  N

#=============================================================================
# INFORMATION FOR PHASE 2 (Orth-Pnma)
#=============================================================================

# Information for phase 2
data_Yb25Tb75_phase_2

_pd_block_id
  Yb25Tb75_phase2

# Histograms for phase 2
loop_   _pd_block_diffractogram_id
  Yb25Tb75_H1

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_chemical_name_common  'manganese trioxide of terbium'
_chemical_formula_moiety          ?
_chemical_formula_structural      'Tb Mn O(3)'
_chemical_formula_analytical      'Tb Mn O(3)'
_chemical_formula_sum             'Mn O3 Tb'
_chemical_formula_weight           261.86
_cell_formula_units_Z              4

 
#==============================================================================
# 8. Phase information from GSAS

_pd_phase_name                         'TbMnO3'
_cell_length_a                         5.7335(2)
_cell_length_b                         7.4046(2)
_cell_length_c                         5.2737(2)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           223.89(2)
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M         "P n m a"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,+z+1/2 
       3 +x,-y+1/2,+z 
       4 -x+1/2,-y,+z+1/2 
      -1 -x,-y,-z 
      -2 +x+1/2,-y+1/2,-z+1/2 
      -3 -x,+y+1/2,-z 
      -4 +x+1/2,+y,-z+1/2 
#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Tb
Tb1     0.0773(3)    0.25         0.9842(4)    1.0    Uiso   0.0064(5)     4
O-
O1      0.458(3)     0.25         0.113(3)     1.0    Uiso   0.005(4)      4
O-
O2      0.328(2)     0.0491(11)   0.704(2)     1.0    Uiso   0.007(3)      8
Mn
Mn1     0.0          0.0          0.5          1.0    Uiso   0.0028(8)     4

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Mn  4.0        
                   O- 12.0        
                   Tb  4.0        

# MOLECULAR GEOMETRY
loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  Tb1       Tb1            3.81058(12)  .     -1_557  N
  Tb1       Tb1            3.81058(12)  .     -1_567  N
  Tb1       Tb1            3.78418(10)  .     -2_456  N
  Tb1       Tb1            3.78418(10)  .     -2_556  N
  Tb1       O1              2.28478(7)  .      1_556  N
  Tb1       O1              2.23386(8)  .     -2_456  N
  Tb1       O2              2.54554(5)  .      1_555  N
  Tb1       O2              2.55665(7)  .      2_555  N
  Tb1       O2              2.54554(5)  .      3_555  N
  Tb1       O2              2.55665(7)  .      4_555  N
  Tb1       O2              2.28546(5)  .     -2_456  N
  Tb1       O2              2.28546(5)  .     -4_456  N
  Tb1       Mn1             3.18490(8)  .      1_555  N
  Tb1       Mn1             3.32003(9)  .      1_556  N
  Tb1       Mn1             3.05083(8)  .      2_555  N
  Tb1       Mn1             3.18490(8)  .      3_555  N
  Tb1       Mn1             3.32003(9)  .      3_556  N
  Tb1       Mn1             3.05083(8)  .      4_555  N
  O1        Tb1             2.28478(7)  .      1_554  N
  O1        Tb1             2.23386(8)  .     -2_556  N
  O1        Mn1             1.95901(6)  .      2_554  N
  O1        Mn1             1.95901(6)  .      4_554  N
  O2        Tb1             2.54554(5)  .      1_555  N
  O2        Tb1             2.55665(7)  .      2_544  N
  O2        Tb1             2.28546(5)  .     -2_556  N
  O2        Mn1             2.20026(6)  .      1_555  N
  O2        Mn1             1.88072(5)  .      4_555  N
  Mn1       Tb1             3.32003(9)  .      1_554  N
  Mn1       Tb1             3.18490(8)  .      1_555  N
  Mn1       Tb1             3.05083(8)  .      2_544  N
  Mn1       Tb1             3.18490(8)  .     -1_556  N
  Mn1       Tb1             3.32003(9)  .     -1_557  N
  Mn1       Tb1             3.05083(8)  .     -2_456  N
  Mn1       O1              1.95901(6)  .      2_545  N
  Mn1       O1              1.95901(6)  .     -2_455  N
  Mn1       O2              2.20026(6)  .      1_555  N
  Mn1       O2              1.88072(5)  .      4_554  N
  Mn1       O2              2.20026(6)  .     -1_556  N
  Mn1       O2              1.88072(5)  .     -4_456  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  O1        Tb1       O1             90.6070(17)      1_556  .     -2_557  N
  O1        Tb1       O2             68.3538(18)      1_556  .      1_555  N
  O1        Tb1       O2              70.4110(7)      1_556  .      2_555  N
  O1        Tb1       O2             68.3538(18)      1_556  .      3_555  N
  O1        Tb1       O2              70.4110(7)      1_556  .      4_555  N
  O1        Tb1       O2            136.3714(11)      1_556  .     -2_466  N
  O1        Tb1       O2            136.3714(11)      1_556  .     -4_456  N
  O1        Tb1       Mn1            39.9318(13)      1_556  .      2_555  N
  O1        Tb1       Mn1            39.9318(13)      1_556  .      4_555  N
  O1        Tb1       O2             136.6158(9)     -2_466  .      1_555  N
  O1        Tb1       O2             68.5007(13)     -2_466  .      2_555  N
  O1        Tb1       O2             136.6158(9)     -2_466  .      3_555  N
  O1        Tb1       O2             68.5007(13)     -2_466  .      4_555  N
  O1        Tb1       O2            102.8088(17)     -2_466  .     -2_466  N
  O1        Tb1       O2            102.8088(17)     -2_466  .     -4_456  N
  O1        Tb1       Mn1            102.5604(9)     -2_567  .      2_555  N
  O1        Tb1       Mn1            102.5604(9)     -2_567  .      4_555  N
  O2        Tb1       O2            130.5447(15)      1_555  .      2_555  N
  O2        Tb1       O2             71.5005(23)      1_555  .      3_555  N
  O2        Tb1       O2             68.7553(21)      1_555  .      4_555  N
  O2        Tb1       O2            118.7755(22)      1_555  .     -2_466  N
  O2        Tb1       O2             73.7988(23)      1_555  .     -4_456  N
  O2        Tb1       Mn1            85.4293(22)      1_555  .      2_555  N
  O2        Tb1       Mn1            37.9351(12)      1_555  .      4_555  N
  O2        Tb1       O2             68.7553(21)      2_555  .      3_555  N
  O2        Tb1       O2            120.0858(23)      2_555  .      4_555  N
  O2        Tb1       O2             76.3355(21)      2_555  .     -2_466  N
  O2        Tb1       O2             153.0448(7)      2_555  .     -4_456  N
  O2        Tb1       Mn1             45.1445(9)      2_555  .      2_555  N
  O2        Tb1       Mn1           110.2486(18)      2_555  .      4_555  N
  O2        Tb1       O2            130.5447(15)      3_555  .      4_555  N
  O2        Tb1       O2             73.7987(23)      3_555  .     -2_466  N
  O2        Tb1       O2            118.7755(22)      3_555  .     -4_456  N
  O2        Tb1       Mn1            37.9351(12)      3_555  .      2_555  N
  O2        Tb1       Mn1            85.4293(22)      3_555  .      4_555  N
  O2        Tb1       O2             153.0448(7)      4_555  .     -2_466  N
  O2        Tb1       O2             76.3355(21)      4_555  .     -4_456  N
  O2        Tb1       Mn1           110.2486(18)      4_555  .      2_555  N
  O2        Tb1       Mn1             45.1445(9)      4_555  .      4_555  N
  O2        Tb1       O2             81.1945(24)     -2_466  .     -4_456  N
  O2        Tb1       Mn1            96.4401(24)     -2_567  .      2_555  N
  O2        Tb1       Mn1            154.4044(9)     -2_567  .      4_555  N
  O2        Tb1       Mn1            154.4044(9)     -4_557  .      2_555  N
  O2        Tb1       Mn1            96.4401(24)     -4_557  .      4_555  N
  Mn1       Tb1       Mn1            74.7131(27)      2_555  .      4_555  N
  Tb1       O1        Tb1               125.0877      1_554  .     -2_556  N
  Tb1       O1        Mn1             91.5979(6)      1_554  .      2_554  N
  Tb1       O1        Mn1             91.5979(6)      1_554  .      4_554  N
  Tb1       O1        Mn1            104.5224(9)     -2_667  .      2_554  N
  Tb1       O1        Mn1            104.5224(9)     -2_667  .      4_554  N
  Mn1       O1        Mn1           141.7989(16)      2_554  .      4_554  N
  Tb1       O2        Tb1            152.6967(5)      1_555  .      2_544  N
  Tb1       O2        Tb1           102.9977(23)      1_555  .     -2_556  N
  Tb1       O2        Mn1            85.7516(24)      1_555  .      4_555  N
  Tb1       O2        Tb1           103.6645(21)      2_544  .     -2_556  N
  Tb1       O2        Mn1            95.6635(17)      2_544  .      4_555  N
  Tb1       O2        Mn1            99.2588(20)     -2_667  .      4_555  N
  Tb1       Mn1       Tb1                  180.0      2_544  .     -2_456  N
  Tb1       Mn1       O1             48.4703(10)      2_544  .      2_545  N
  Tb1       Mn1       O1            131.5297(10)      2_544  .     -2_556  N
  Tb1       Mn1       O2             56.3133(12)      2_544  .      4_554  N
  Tb1       Mn1       O2            123.6867(12)      2_544  .     -4_456  N
  Tb1       Mn1       O1            131.5297(10)     -2_557  .      2_545  N
  Tb1       Mn1       O1             48.4703(10)     -2_557  .     -2_556  N
  Tb1       Mn1       O2            123.6867(12)     -2_466  .      4_554  N
  Tb1       Mn1       O2             56.3133(12)     -2_466  .     -4_456  N
  O1        Mn1       O1                   180.0      2_545  .     -2_556  N
  O1        Mn1       O2             90.2675(13)      2_545  .      4_554  N
  O1        Mn1       O2             89.7325(13)      2_545  .     -4_456  N
  O1        Mn1       O2             89.7325(13)     -2_465  .      4_554  N
  O1        Mn1       O2             90.2675(13)     -2_465  .     -4_456  N
  O2        Mn1       O2                   180.0      4_554  .     -4_456  N



