##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It 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 may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#           Copyright International Union of Crystallography                 #
#                                                                            #
##############################################################################

data_global
_journal_data_validation_number     ?
_journal_date_recd_electronic     2006-06-06
_journal_date_accepted     2006-09-25
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2006
_journal_volume     62
_journal_issue      6
_journal_page_first     1002
_journal_page_last     1009
_journal_paper_category     FA
_journal_coeditor_code     WS5051
_publ_contact_author_name     ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email     ?
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
; ?
;
_publ_section_title_footnote
;
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    ?
; ?
;
; ?
;
_publ_section_synopsis
;  ?
;
data_BaGeO3
_publ_contact_author_name     'Daniel M. Toebbens'
_publ_contact_author_address
;Institute of Mineralogy and Petrography
University of Innsbruck
A-6020 Innsbruck
Austria
;
_publ_contact_author_email     daniel.toebbens@gmx.de
_publ_contact_author_fax     '+43 512 507-2926'
_publ_contact_author_phone     '+43 512 507-5532'
loop_
    _publ_author_name
    _publ_author_address
    'Toebbens, Daniel M.'
;Institute of Mineralogy and Petrography,
University of Innsbruck,
A-6020 Innsbruck, Austria
;
    'Kahlenberg, Volker'
;Institute of Mineralogy and Petrography,
University of Innsbruck,
A-6020 Innsbruck, Austria
;
    'Gspan, Christian'
;Research Institute for Electron Microscopy,
Steyrergasse 17,
A-8010 Graz, Austria
;
    'Kothleitner, Gerhard'
;Research Institute for Electron Microscopy,
Steyrergasse 17,
A-8010 Graz, Austria
;
_chemical_name_systematic     ?
_chemical_name_common     bariummetagermanate
_chemical_formula_moiety     'Ge3 O9, 3(Ba)'
_chemical_formula_sum     'Ba Ge O3'
_chemical_formula_structural     'Ba3 (Ge3 O9)'
_chemical_formula_analytical     ?
_chemical_formula_iupac     ?
_chemical_formula_weight     257.94
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    x,y,z
    -x,y,-z+1/2
    -x,-y,-z
    x,-y,z+1/2
    x+1/2,y+1/2,z
    -x+1/2,y+1/2,-z+1/2
    -x+1/2,-y+1/2,-z
    x+1/2,-y+1/2,z+1/2
_cell_length_a     13.18949(15)
_cell_length_b     7.62045(5)
_cell_length_c     11.71698(9)
_cell_angle_alpha     90.00000
_cell_angle_beta     112.2783(7)
_cell_angle_gamma     90.00000
_cell_volume     1089.762(17)
_cell_formula_units_Z     12
_cell_measurement_temperature     299
_cell_special_details
; ?
;
_exptl_absorpt_coefficient_mu     5.8
_exptl_absorpt_correction_type     'empirical from beam loss'
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     299
_diffrn_radiation_type     ?
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_monochromator     'asymmetric Ge(111)'
_diffrn_measurement_device_type     'STOE STADI MP'
_diffrn_measurement_method     'profile data from θ/2θ scans'
_diffrn_detector_area_resol_mean     ?
_refine_special_details
; ?
;
_refine_ls_goodness_of_fit_all     1.83
_refine_ls_number_reflns     942
_refine_ls_number_parameters     62
_refine_ls_number_restraints     12
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Ba+2 -1.33400 8.46000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
    Ge+4 -1.16300 0.88600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
    O-2 0.04700 0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
_computing_data_collection     'STOE WinXPow'
_computing_structure_solution     intuitive
_computing_structure_refinement     FULLPROF
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    Ba+2 Ba1 0.0838(3) 0.2521(4) 0.5001(6) 0.0093(2) Uiso 1.00000
    Ba+2 Ba2 0.25000 0.25000 0.00000 0.0093(2) Uiso 1.00000
    Ge+4 Ge1 0.6592(5) 0.8371(7) 0.2505(5) 0.0093(2) Uiso 0.50000
    Ge+4 Ge2 0.7953(5) 0.4653(8) 0.2508(5) 0.0093(2) Uiso 0.50000
    Ge+4 Ge3 0.5429(4) 0.4497(7) 0.2508(5) 0.0093(2) Uiso 0.50000
    O-2 O1 0.5593(15) 0.6811(11) 0.249(3) 0.0093(2) Uiso 0.50000
    O-2 O2 0.7634(16) 0.6927(12) 0.247(3) 0.0093(2) Uiso 0.50000
    O-2 O3 0.670(2) 0.3739(17) 0.251(6) 0.0093(2) Uiso 0.50000
    O-2 O4 0.6051(13) 0.934(2) 0.1082(7) 0.0093(2) Uiso 1.00000
    O-2 O5 0.6999(16) 0.937(2) 0.3920(7) 0.0093(2) Uiso 1.00000
    O-2 O6 0.4572(12) 0.404(3) 0.1055(7) 0.0093(2) Uiso 1.00000
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ge1 O1 . . 1.7685 yes
    Ge1 O2 . . 1.7734 yes
    Ge1 O4 . . 1.7110 yes
    Ge1 O5 . . 1.7166 yes
    Ge2 O2 . . 1.7800 yes
    Ge2 O3 . . 1.7950 yes
    Ge2 O4 . 6_545 1.6936 yes
    Ge2 O5 . 6_545 1.7118 yes
    Ge3 O1 . . 1.7778 yes
    Ge3 O3 . . 1.7714 yes
    Ge3 O6 . . 1.6849 yes
    Ge3 O6 . 2_555 1.7197 yes
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Ge1 O2 . . . 99.38 yes
    O1 Ge1 O4 . . . 104.10 yes
    O1 Ge1 O5 . . . 105.66 yes
    O2 Ge1 O4 . . . 106.56 yes
    O2 Ge1 O5 . . . 109.66 yes
    O4 Ge1 O5 . . . 127.76 yes
    O2 Ge2 O3 . . . 99.73 yes
    O2 Ge2 O4 . . 6_545 104.54 yes
    O2 Ge2 O5 . . 6_545 101.16 yes
    O3 Ge2 O4 . . 6_545 108.38 yes
    O3 Ge2 O5 . . 6_545 109.31 yes
    O4 Ge2 O5 6_545 . 6_545 129.31 yes
    O1 Ge3 O3 . . . 101.76 yes
    O1 Ge3 O6 . . . 103.22 yes
    O1 Ge3 O6 . . 2_555 105.11 yes
    O3 Ge3 O6 . . . 101.98 yes
    O3 Ge3 O6 . . 2_555 106.44 yes
    O6 Ge3 O6 . . 2_555 134.25 yes
    Ge1 O1 Ge3 . . . 139.51 yes
    Ge1 O2 Ge2 . . . 141.40 yes
    Ge2 O3 Ge3 . . . 138.11 yes
    Ge1 O4 Ge2 . . 6_555 39.47 yes
    Ge1 O5 Ge2 . . 6_555 39.19 yes
    Ge3 O6 Ge3 . . 2_555 38.59 yes
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O2 Ge1 O1 Ge3 . . . . 3.32 no
    O4 Ge1 O1 Ge3 . . . . 113.15 no
    O5 Ge1 O1 Ge3 . . . . -110.28 no
    O1 Ge1 O2 Ge2 . . . . -4.44 no
    O4 Ge1 O2 Ge2 . . . . -112.30 no
    O5 Ge1 O2 Ge2 . . . . 106.02 no
    O1 Ge1 O4 Ge2 . . . 6_555 164.67 no
    O2 Ge1 O4 Ge2 . . . 6_555 -90.85 no
    O5 Ge1 O4 Ge2 . . . 6_555 41.54 no
    O1 Ge1 O5 Ge2 . . . 6_555 -163.79 no
    O2 Ge1 O5 Ge2 . . . 6_555 89.96 no
    O4 Ge1 O5 Ge2 . . . 6_555 -41.30 no
    O3 Ge2 O2 Ge1 . . . . 3.54 no
    O4 Ge2 O2 Ge1 6_545 . . . -108.48 no
    O5 Ge2 O2 Ge1 6_545 . . . 115.61 no
    O2 Ge2 O3 Ge3 . . . . -0.78 no
    O4 Ge2 O3 Ge3 6_545 . . . 108.21 no
    O5 Ge2 O3 Ge3 6_545 . . . -106.33 no
    O2 Ge2 O4 Ge1 . . 6_545 6_545 -160.88 no
    O3 Ge2 O4 Ge1 . . 6_545 6_545 93.45 no
    O2 Ge2 O5 Ge1 . . 6_545 6_545 162.43 no
    O3 Ge2 O5 Ge1 . . 6_545 6_545 -93.00 no
    O3 Ge3 O1 Ge1 . . . . -1.94 no
    O6 Ge3 O1 Ge1 . . . . -107.40 no
    O6 Ge3 O1 Ge1 2_555 . . . 108.90 no
    O1 Ge3 O3 Ge2 . . . . 0.26 no
    O6 Ge3 O3 Ge2 . . . . 106.70 no
    O6 Ge3 O3 Ge2 2_555 . . . -109.55 no
    O1 Ge3 O6 Ge3 . . . 2_555 -93.54 no
    O3 Ge3 O6 Ge3 . . . 2_555 161.16 no
    O6 Ge3 O6 Ge3 2_555 . . 2_555 33.53 no
    O1 Ge3 O6 Ge3 . . 2_555 2_555 92.11 no
    O3 Ge3 O6 Ge3 . . 2_555 2_555 -160.44 no
    O6 Ge3 O6 Ge3 . . 2_555 2_555 -34.31 no
data_BaGeO3-TM
_exptl_absorpt_process_details
;   FullProf Absorption/surface roughness correction
 mut=2.3
;
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     ?
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_monochromator     ?
_diffrn_measurement_device_type     ?
_computing_data_collection     ?
_computing_data_reduction     ?
