#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/73/2017362.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017362
loop_
_publ_author_name
'Grzechnik, Andrzej'
_publ_section_title
;
 Bi₄Ge₃O₁₂ at the onset of pressure-induced amorphization
;
_journal_coeditor_code           SQ3206
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i63
_journal_page_last               i65
_journal_paper_doi               10.1107/S0108270109030601
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Bi4 Ge3 O12'
_chemical_formula_moiety         'Bi4 Ge3 O12'
_chemical_formula_sum            'Bi4 Ge3 O12'
_chemical_formula_weight         1245.7
_chemical_name_common            'Bismuth germanate'
_chemical_name_systematic
;
Tetrabismuth tris(germanate)
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1680(10)
_cell_length_b                   10.1680(10)
_cell_length_c                   10.1680(10)
_cell_measurement_reflns_used    1616
_cell_measurement_temperature    293
_cell_measurement_theta_max      56.45
_cell_measurement_theta_min      9.75
_cell_volume                     1051.25(18)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 1998)'
_computing_data_collection       'X-AREA (Stoe & Cie, 1998)'
_computing_data_reduction
'JANA2006 (Petříček et al.,  2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
'JANA2006 (Petříček et al.,  2006)'
_computing_structure_refinement
'JANA2006 (Petříček et al.,  2006)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2935
_diffrn_reflns_reduction_process
;
JANA2006 (Pet\<r\'i\<cek et al., 2006)
;
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         4.91
_exptl_absorpt_coefficient_mu    75.236
_exptl_absorpt_correction_T_max  0.0184
_exptl_absorpt_correction_T_min  0.0094
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.8681
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.06
_refine_diff_density_max         '8.04 (1.58\%A from O1)'
_refine_diff_density_min         -5.36
_refine_ls_abs_structure_details 'Flack (1983), inversion twin model tested'
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.72
_refine_ls_number_constraints    0
_refine_ls_number_parameters     8
_refine_ls_number_reflns         212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.0392
_refine_ls_shift/su_mean         0.0108
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+0.0001F²)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                174
_reflns_number_total             212
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            sq3206.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'I -4acd;2ab;3'
_cod_database_code               2017362
_cod_database_fobs_code          2017362
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 z,x,y
6 z+1/2,-x+1/2,-y
7 -z+1/2,-x,y+1/2
8 -z,x+1/2,-y+1/2
9 y,z,x
10 -y,z+1/2,-x+1/2
11 y+1/2,-z+1/2,-x
12 -y+1/2,-z,x+1/2
13 y+1/4,x+1/4,z+1/4
14 -y+1/4,-x+3/4,z+3/4
15 y+3/4,-x+1/4,-z+3/4
16 -y+3/4,x+3/4,-z+1/4
17 x+1/4,z+1/4,y+1/4
18 -x+3/4,z+3/4,-y+1/4
19 -x+1/4,-z+3/4,y+3/4
20 x+3/4,-z+1/4,-y+3/4
21 z+1/4,y+1/4,x+1/4
22 z+3/4,-y+1/4,-x+3/4
23 -z+3/4,y+3/4,-x+1/4
24 -z+1/4,-y+3/4,x+3/4
25 x+1/2,y+1/2,z+1/2
26 -x,-y+1/2,z
27 -x+1/2,y,-z
28 x,-y,-z+1/2
29 z+1/2,x+1/2,y+1/2
30 z,-x,-y+1/2
31 -z,-x+1/2,y
32 -z+1/2,x,-y
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,z,-x
35 y,-z,-x+1/2
36 -y,-z+1/2,x
37 y+3/4,x+3/4,z+3/4
38 -y+3/4,-x+1/4,z+1/4
39 y+1/4,-x+3/4,-z+1/4
40 -y+1/4,x+1/4,-z+3/4
41 x+3/4,z+3/4,y+3/4
42 -x+1/4,z+1/4,-y+3/4
43 -x+3/4,-z+1/4,y+1/4
44 x+1/4,-z+3/4,-y+1/4
45 z+3/4,y+3/4,x+3/4
46 z+1/4,-y+3/4,-x+1/4
47 -z+1/4,y+1/4,-x+3/4
48 -z+3/4,-y+1/4,x+1/4
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi1 0.91972(14) 0.08028(14) 0.58028(14) 0.0121(6) Uiso d . 1 . .
Ge Ge1 0.75 0.375 0.5 0.0100(16) Uiso d . 1 . .
O O1 0.8727(19) 0.2881(19) 0.578(2) 0.012(5) Uiso d . 1 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi1 -4.108 10.257 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ge 0.155 1.800 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
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 Bi1 O1 . . 26_755 70.4(7) no
O1 Bi1 O1 . . 7_665 78.3(8) no
O1 Bi1 O1 . . 32_646 146.2(7) no
O1 Bi1 O1 . . 33_544 83.2(8) no
O1 Bi1 O1 . . 10_646 78.3(8) no
O1 Bi1 O1 26_755 . 7_665 83.2(8) no
O1 Bi1 O1 26_755 . 32_646 116.7(7) no
O1 Bi1 O1 26_755 . 33_544 116.7(7) no
O1 Bi1 O1 26_755 . 10_646 146.2(7) no
O1 Bi1 O1 7_665 . 32_646 70.4(7) no
O1 Bi1 O1 7_665 . 33_544 146.2(7) no
O1 Bi1 O1 7_665 . 10_646 78.3(8) no
O1 Bi1 O1 32_646 . 33_544 116.7(7) no
O1 Bi1 O1 32_646 . 10_646 83.2(8) no
O1 Bi1 O1 33_544 . 10_646 70.4(7) no
O1 Ge1 O1 . . 27_656 118.3(9) yes
O1 Ge1 O1 . . 46_556 105.2(10) yes
O1 Ge1 O1 . . 24_654 105.2(10) no
O1 Ge1 O1 27_656 . 46_556 105.2(10) no
O1 Ge1 O1 27_656 . 24_654 105.2(10) no
O1 Ge1 O1 46_556 . 24_654 118.3(9) no
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
Bi1 O1 . . 2.167(19) yes
Bi1 O1 . 26_755 2.499(19) yes
Bi1 O1 . 7_665 2.167(19) no
Bi1 O1 . 32_646 2.499(19) no
Bi1 O1 . 33_544 2.499(19) no
Bi1 O1 . 10_646 2.167(19) no
Ge1 O1 . . 1.72(2) yes
Ge1 O1 . 27_656 1.72(2) no
Ge1 O1 . 46_556 1.72(2) no
Ge1 O1 . 24_654 1.72(2) no
