##############################################################################
#                                                                            #
# 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        2012-11-16
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               2013-04-17
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               fs5035
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        2013
_journal_volume                      46
_journal_issue                       3
_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_TbMnO3
                        
#==============================================================================

_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

loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _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
  Tb+3       4.0    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
  O-2       12.0    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
  Mn+3       4.0    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


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

_cell_length_a                         5.8307(2)
_cell_length_b                         7.4146(3)
_cell_length_c                         5.3031(2)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           229.27(2)
_cell_measurement_temperature   295 
_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 


_pd_spec_mounting                          
; packed powder pellet
;
_pd_spec_mount_mode         'reflection' 

_pd_prep_pressure                 101       
_pd_prep_temperature              1773            


#===============================================================
#  OVERALL REFINEMENT & COMPUTING DETAILS
# Overall powder R-factors

_pd_proc_ls_prof_R_factor              0.0891
_pd_proc_ls_prof_wR_factor             0.1226
_pd_proc_ls_prof_wR_expected           0.0937
_refine_ls_R_Fsqd_factor               0.04276
_refine_ls_goodness_of_fit_all         1.31

#=======================================================================
# 7. EXPERIMENTAL DATA
# 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 31.62 to 32.26 degrees 
where a very small 
peak from the non reacted rare earth oxide R2O3 was observed
;



_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'

_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:    41.8959     2:   -5.30503     3:    8.05638     4:   -2.06175    
      5:  -0.870980     6:   -1.05595     7:   0.191005     8:   0.163087    
      9:  -8.878920E-0210:  -8.072430E-02
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.42750        0.70000    
Correction is not refined.
;
_exptl_absorpt_correction_T_min        0.61656
_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

_pd_proc_ls_profile_function
;
 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)   =    6.224 #3(GW)   =    7.764
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   25.851
 #7(S/L)  =   0.0346 #8(H/L)  =   0.0273
 #9(trns) =    -7.62 #10(shft)=   1.6525
 #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
;
_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 2012-11-13T07:39:47
_pd_calc_method                        "Rietveld Refinement"


#==============================================================================
# 9. 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     0.08002(14)  0.25         0.9836(2)    1.0    Uiso   0.0097(3)     4
O-
O1      0.4638(14)   0.25         0.1040(15)   1.0    Uiso   0.015(3)      4
O-
O2      0.3293(12)   0.0521(9)    0.7024(13)   1.0    Uiso   0.029(2)      8
Mn
Mn1     0.0          0.0          0.5          1.0    Uiso   0.0088(6)     4



# 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              3.8269(4)  .     -1_557  N
  Tb1       Tb1              3.8269(4)  .     -1_567  N
  Tb1       Tb1             3.8259(14)  .     -2_456  N
  Tb1       Tb1             3.8259(14)  .     -2_556  N
  Tb1       O1                2.327(8)  .      1_556  N
  Tb1       O1                2.290(8)  .     -2_456  N
  Tb1       O2                2.548(7)  .      1_555  N
  Tb1       O2                2.577(6)  .      2_555  N
  Tb1       O2                2.548(7)  .      3_555  N
  Tb1       O2                2.577(6)  .      4_555  N
  Tb1       O2                2.294(7)  .     -2_456  N
  Tb1       O2                2.294(7)  .     -4_456  N
  Tb1       Mn1              3.1985(9)  .      1_555  N
  Tb1       Mn1              3.3396(9)  .      1_556  N
  Tb1       Mn1              3.0725(7)  .      2_555  N
  Tb1       Mn1              3.1985(9)  .      3_555  N
  Tb1       Mn1              3.3396(9)  .      3_556  N
  Tb1       Mn1              3.0725(7)  .      4_555  N
  O1        Tb1               2.327(8)  .      1_554  N
  O1        Tb1               2.290(8)  .     -2_556  N
  O1        Mn1             1.9454(25)  .      2_554  N
  O1        Mn1             1.9454(25)  .      4_554  N
  O2        Tb1               2.548(7)  .      1_555  N
  O2        Tb1               2.577(6)  .      2_544  N
  O2        Tb1               2.294(7)  .     -2_556  N
  O2        Mn1               2.233(7)  .      1_555  N
  O2        Mn1               1.906(7)  .      4_555  N
  Mn1       Tb1              3.3396(9)  .      1_554  N
  Mn1       Tb1              3.1985(9)  .      1_555  N
  Mn1       Tb1              3.0725(7)  .      2_544  N
  Mn1       Tb1              3.1985(9)  .     -1_556  N
  Mn1       Tb1              3.3396(9)  .     -1_557  N
  Mn1       Tb1              3.0725(7)  .     -2_456  N
  Mn1       O1              1.9454(25)  .      2_545  N
  Mn1       O1              1.9454(25)  .     -2_455  N
  Mn1       O2                2.233(7)  .      1_555  N
  Mn1       O2                1.906(7)  .      4_554  N
  Mn1       O2                2.233(7)  .     -1_556  N
  Mn1       O2                1.906(7)  .     -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               91.29(19)      1_556  .     -2_557  N
  O1        Tb1       O2               67.17(22)      1_556  .      1_555  N
  O1        Tb1       O2               71.29(18)      1_556  .      2_555  N
  O1        Tb1       O2               67.17(22)      1_556  .      3_555  N
  O1        Tb1       O2               71.29(18)      1_556  .      4_555  N
  O1        Tb1       O2              136.94(19)      1_556  .     -2_466  N
  O1        Tb1       O2              136.94(19)      1_556  .     -4_456  N
  O1        Tb1       Mn1               39.27(6)      1_556  .      2_555  N
  O1        Tb1       Mn1               39.27(6)      1_556  .      4_555  N
  O1        Tb1       O2              136.72(20)     -2_466  .      1_555  N
  O1        Tb1       O2               68.33(18)     -2_466  .      2_555  N
  O1        Tb1       O2              136.72(20)     -2_466  .      3_555  N
  O1        Tb1       O2               68.33(18)     -2_466  .      4_555  N
  O1        Tb1       O2              102.83(24)     -2_466  .     -2_466  N
  O1        Tb1       O2              102.83(24)     -2_466  .     -4_456  N
  O1        Tb1       Mn1             102.05(17)     -2_567  .      2_555  N
  O1        Tb1       Mn1             102.05(17)     -2_567  .      4_555  N
  O2        Tb1       O2              130.32(11)      1_555  .      2_555  N
  O2        Tb1       O2               70.35(29)      1_555  .      3_555  N
  O2        Tb1       O2               69.26(10)      1_555  .      4_555  N
  O2        Tb1       O2              118.71(12)      1_555  .     -2_466  N
  O2        Tb1       O2               75.13(15)      1_555  .     -4_456  N
  O2        Tb1       Mn1              84.80(15)      1_555  .      2_555  N
  O2        Tb1       Mn1              38.22(16)      1_555  .      4_555  N
  O2        Tb1       O2               69.26(10)      2_555  .      3_555  N
  O2        Tb1       O2              120.70(30)      2_555  .      4_555  N
  O2        Tb1       O2               76.60(25)      2_555  .     -2_466  N
  O2        Tb1       O2              151.66(15)      2_555  .     -4_456  N
  O2        Tb1       Mn1              45.53(16)      2_555  .      2_555  N
  O2        Tb1       Mn1             110.37(15)      2_555  .      4_555  N
  O2        Tb1       O2              130.32(11)      3_555  .      4_555  N
  O2        Tb1       O2               75.13(15)      3_555  .     -2_466  N
  O2        Tb1       O2              118.71(12)      3_555  .     -4_456  N
  O2        Tb1       Mn1              38.22(16)      3_555  .      2_555  N
  O2        Tb1       Mn1              84.80(15)      3_555  .      4_555  N
  O2        Tb1       O2              151.66(15)      4_555  .     -2_466  N
  O2        Tb1       O2               76.60(25)      4_555  .     -4_456  N
  O2        Tb1       Mn1             110.37(15)      4_555  .      2_555  N
  O2        Tb1       Mn1              45.53(16)      4_555  .      4_555  N
  O2        Tb1       O2               79.54(33)     -2_466  .     -4_456  N
  O2        Tb1       Mn1              97.70(17)     -2_567  .      2_555  N
  O2        Tb1       Mn1             154.95(19)     -2_567  .      4_555  N
  O2        Tb1       Mn1             154.95(19)     -4_557  .      2_555  N
  O2        Tb1       Mn1              97.70(17)     -4_557  .      4_555  N
  Mn1       Tb1       Mn1             74.214(19)      2_555  .      4_555  N
  Tb1       O1        Tb1               123.1(4)      1_554  .     -2_556  N
  Tb1       O1        Mn1              91.52(24)      1_554  .      2_554  N
  Tb1       O1        Mn1              91.52(24)      1_554  .      4_554  N
  Tb1       O1        Mn1             103.81(23)     -2_667  .      2_554  N
  Tb1       O1        Mn1             103.81(23)     -2_667  .      4_554  N
  Mn1       O1        Mn1               144.7(5)      2_554  .      4_554  N
  Tb1       O2        Tb1             151.78(29)      1_555  .      2_544  N
  Tb1       O2        Tb1             104.28(24)      1_555  .     -2_556  N
  Tb1       O2        Mn1              85.97(25)      1_555  .      4_555  N
  Tb1       O2        Tb1             103.40(25)      2_544  .     -2_556  N
  Tb1       O2        Mn1              95.15(26)      2_544  .      4_555  N
  Tb1       O2        Mn1              98.79(29)     -2_667  .      4_555  N
  Tb1       Mn1       Tb1                  180.0      2_544  .     -2_456  N
  Tb1       Mn1       O1               49.21(24)      2_544  .      2_545  N
  Tb1       Mn1       O1              130.79(24)      2_544  .     -2_556  N
  Tb1       Mn1       O2               55.81(20)      2_544  .      4_554  N
  Tb1       Mn1       O2              124.19(20)      2_544  .     -4_456  N
  Tb1       Mn1       O1              130.79(24)     -2_557  .      2_545  N
  Tb1       Mn1       O1               49.21(24)     -2_557  .     -2_556  N
  Tb1       Mn1       O2              124.19(20)     -2_466  .      4_554  N
  Tb1       Mn1       O2               55.81(20)     -2_466  .     -4_456  N
  O1        Mn1       O1                   180.0      2_545  .     -2_556  N
  O1        Mn1       O2               89.15(29)      2_545  .      4_554  N
  O1        Mn1       O2               90.85(29)      2_545  .     -4_456  N
  O1        Mn1       O2               90.85(29)     -2_465  .      4_554  N
  O1        Mn1       O2               89.15(29)     -2_465  .     -4_456  N
  O2        Mn1       O2                   180.0      4_554  .     -4_456  N




