LMucko/crystallography-open-database huggingface dataset:
Structural refinements of high-pressure phases in germanium dioxide
Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki; Acta Crystallographica Section B 59 (2003) 701–708; doi:10.1107/S0108768103021761

data_2104027
_publ_section_title
;
 Structural refinements of high-pressure phases in germanium dioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              701
_journal_page_last               708
_journal_paper_doi               10.1107/S0108768103021761
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'Ge O2'
_chemical_formula_structural     'Ge O2'
_chemical_formula_sum            'Ge O2'
_chemical_formula_weight         104.6088
_chemical_name_systematic        ' germanium dioxide'
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.3365(15)
_cell_length_b                   4.3365(15)
_cell_length_c                   4.3365(15)
_cell_volume                     81.55(5)
_cod_data_source_file            ws0004.cif
_cod_data_source_block           III_phase_1
_cod_database_code               2104027
Structural refinements of high-pressure phases in germanium dioxide
Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki; Acta Crystallographica Section B 59 (2003) 701–708; doi:10.1107/S0108768103021761

data_2104028
_publ_section_title
;
 Structural refinements of high-pressure phases in germanium dioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              701
_journal_page_last               708
_journal_paper_doi               10.1107/S0108768103021761
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         Re
_chemical_formula_structural     Re
_chemical_formula_sum            Re
_chemical_formula_weight         186.207
_chemical_name_systematic        ' rhenium'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   2.6029(16)
_cell_length_b                   2.6029(16)
_cell_length_c                   4.162(9)
_cell_volume                     24.42(6)
_cod_data_source_file            ws0004.cif
_cod_data_source_block           III_phase_2
_cod_database_code               2104028
Structural refinements of high-pressure phases in germanium dioxide
Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki; Acta Crystallographica Section B 59 (2003) 701–708; doi:10.1107/S0108768103021761

data_2104029
_publ_section_title
;
 Structural refinements of high-pressure phases in germanium dioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              701
_journal_page_last               708
_journal_paper_doi               10.1107/S0108768103021761
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         Pt
_chemical_formula_structural     Pt
_chemical_formula_sum            Pt
_chemical_formula_weight         195.08
_chemical_name_systematic        ' platinum'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.6470(10)
_cell_length_b                   3.6470(10)
_cell_length_c                   3.6470(10)
_cell_volume                     48.51(2)
_cod_data_source_file            ws0004.cif
_cod_data_source_block           III_phase_3
_cod_database_code               2104029
Structures of 6<i>H</i> perovskites Ba~3~CaSb~2~O~9~ and Ba~3~SrSb~2~O~9~ determined by synchrotron X-ray diffraction, neutron powder diffraction and <i>ab initio</i> calculations
Rowda, Budwy; Avdeev, Maxim; Lee, Peter L.; Henry, Paul F.; Ling, Chris D.; Acta Crystallographica Section B 64 (2008) 154–159; doi:10.1107/S0108768108005041

data_2104082
_publ_section_title
;
 Structures of 6<i>H</i> perovskites Ba~3~CaSb~2~O~9~ and
 Ba~3~SrSb~2~O~9~ determined by synchrotron X-ray diffraction, neutron
 powder diffraction and <i>ab initio</i> calculations
;
_journal_coeditor_code           KD5019
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              154
_journal_page_last               159
_journal_paper_doi               10.1107/S0108768108005041
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Ba3 Ca O9 Sb2'
_chemical_formula_weight         839.56
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.384(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.99898(7)
_cell_length_b                   10.37797(19)
_cell_length_c                   14.8658(3)
_cell_measurement_temperature    298
_cell_volume                     925.23(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.182279
_exptl_absorpt_correction_T_max  0.94850
_exptl_absorpt_correction_T_min  0.56101
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 2
 Surface roughness abs. correction (Pitschke, et al.)
Terms =     0.68087E-01    0.35062E-01
Correction is refined.
;
_refine_ls_goodness_of_fit_all   1.96
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_number_total             375
_cod_data_source_file            kd5019.cif
_cod_data_source_block           BA3CASB2O9
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2104082
_cod_database_fobs_code          2104082
Structures of 6<i>H</i> perovskites Ba~3~CaSb~2~O~9~ and Ba~3~SrSb~2~O~9~ determined by synchrotron X-ray diffraction, neutron powder diffraction and <i>ab initio</i> calculations
Rowda, Budwy; Avdeev, Maxim; Lee, Peter L.; Henry, Paul F.; Ling, Chris D.; Acta Crystallographica Section B 64 (2008) 154–159; doi:10.1107/S0108768108005041

data_2104083
_publ_section_title
;
 Structures of 6<i>H</i> perovskites Ba~3~CaSb~2~O~9~ and
 Ba~3~SrSb~2~O~9~ determined by synchrotron X-ray diffraction, neutron
 powder diffraction and <i>ab initio</i> calculations
;
_journal_coeditor_code           KD5019
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              154
_journal_page_last               159
_journal_paper_doi               10.1107/S0108768108005041
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Ba3 O9 Sb2 Sr'
_chemical_formula_weight         887.10
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                89.175(2)
_cell_angle_beta                 88.485(2)
_cell_angle_gamma                119.7431(11)
_cell_formula_units_Z            2
_cell_length_a                   6.08467(15)
_cell_length_b                   6.08608(15)
_cell_length_c                   15.1934(3)
_cell_measurement_temperature    298
_cell_volume                     488.10(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.597248
_exptl_absorpt_coefficient_mu    0.00233
_exptl_absorpt_correction_T_max  0.18956
_exptl_absorpt_correction_T_min  0.08137
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =      1.0000
Correction is not refined.
;
_refine_ls_goodness_of_fit_all   0.40
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_number_total             1906
_cod_data_source_file            kd5019.cif
_cod_data_source_block           BA3SRSB2O9
_cod_original_cell_volume        488.099(19)
_cod_database_code               2104083
Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)
Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard; Acta Crystallographica Section B 64 (2008) 272–280; doi:10.1107/S0108768108005119

data_2104134
_publ_section_title
;
 Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 <
 <i>x</i> {\/leq} 0.5)
;
_journal_coeditor_code           CK5030
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               280
_journal_paper_doi               10.1107/S0108768108005119
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Er2 Ge3.188'
_chemical_formula_weight         565.94
_chemical_name_systematic        ' ?'
_space_group_ssg_name            X2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.813(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9206(2)
_cell_length_b                   6.7543(4)
_cell_length_c                   4.09383(19)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     108.408(10)
_computing_cell_refinement       '(Jana2000; Petricek and Dusek, 2000)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'PANalytical X'pert PRO'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    91.791
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    8.6658
_exptl_crystal_F_000             476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.85
_refine_ls_number_constraints    1
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.0498
_refine_ls_shift/su_mean         0.0046
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0304
_refine_ls_wR_factor_ref         0.0304
_cod_data_source_file            ck5030.cif
_cod_data_source_block           II
_cod_original_cell_volume        108.409(13)
_cod_database_code               2104134
Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)
Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard; Acta Crystallographica Section B 64 (2008) 272–280; doi:10.1107/S0108768108005119

data_2104135
_publ_section_title
;
 Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 <
 <i>x</i> {\/leq} 0.5)
;
_journal_coeditor_code           CK5030
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               280
_journal_paper_doi               10.1107/S0108768108005119
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Er2 Ge3.186'
_chemical_formula_weight         565.79
_chemical_name_systematic        ' ?'
_space_group_ssg_name            X2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.813(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.92030(18)
_cell_length_b                   6.7532(3)
_cell_length_c                   4.09406(16)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     108.388(8)
_computing_cell_refinement       '(Jana2000; Petricek and Dusek, 2000)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'PANalytical X'pert PRO'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    91.793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    8.6653
_exptl_crystal_F_000             476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.88
_refine_ls_number_constraints    1
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.0465
_refine_ls_shift/su_mean         0.0073
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0269
_refine_ls_wR_factor_ref         0.0269
_cod_data_source_file            ck5030.cif
_cod_data_source_block           III
_cod_original_cell_volume        108.389(11)
_cod_database_code               2104135
Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)
Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard; Acta Crystallographica Section B 64 (2008) 272–280; doi:10.1107/S0108768108005119

data_2104136
_publ_section_title
;
 Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 <
 <i>x</i> {\/leq} 0.5)
;
_journal_coeditor_code           CK5030
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               280
_journal_paper_doi               10.1107/S0108768108005119
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Er2 Ge3.182'
_chemical_formula_weight         565.50
_chemical_name_systematic        ' ?'
_space_group_ssg_name            X2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.813(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9198(2)
_cell_length_b                   6.7518(4)
_cell_length_c                   4.0941(2)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     108.353(10)
_computing_cell_refinement       '(Jana2000; Petricek and Dusek, 2000)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'PANalytical X'pert PRO'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    91.792
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    8.6636
_exptl_crystal_F_000             476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.01
_refine_ls_number_constraints    1
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.4157
_refine_ls_shift/su_mean         0.0320
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0362
_cod_data_source_file            ck5030.cif
_cod_data_source_block           IV
_cod_original_cell_volume        108.354(13)
_cod_database_code               2104136
Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)
Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard; Acta Crystallographica Section B 64 (2008) 272–280; doi:10.1107/S0108768108005119

data_2104137
_publ_section_title
;
 Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 <
 <i>x</i> {\/leq} 0.5)
;
_journal_coeditor_code           CK5030
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               280
_journal_paper_doi               10.1107/S0108768108005119
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Er2 Ge3.171'
_chemical_formula_weight         564.70
_chemical_name_systematic        ' ?'
_space_group_ssg_name            X2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.813(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9183(2)
_cell_length_b                   6.7475(4)
_cell_length_c                   4.0932(2)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     108.218(10)
_computing_cell_refinement       '(Jana2000; Petricek and Dusek, 2000)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'PANalytical X'pert PRO'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    91.825
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    8.6623
_exptl_crystal_F_000             476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.14
_refine_ls_number_constraints    1
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.0921
_refine_ls_shift/su_mean         0.0150
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0367
_cod_data_source_file            ck5030.cif
_cod_data_source_block           V
_cod_original_cell_volume        108.217(13)
_cod_database_code               2104137
Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)
Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard; Acta Crystallographica Section B 64 (2008) 272–280; doi:10.1107/S0108768108005119

data_2104138
_publ_section_title
;
 Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 <
 <i>x</i> {\/leq} 0.5)
;
_journal_coeditor_code           CK5030
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               280
_journal_paper_doi               10.1107/S0108768108005119
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Er2 Ge3.14'
_chemical_formula_weight         562.45
_chemical_name_systematic        ' ?'
_space_group_ssg_name            X2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.810(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9142(2)
_cell_length_b                   6.7363(4)
_cell_length_c                   4.0917(2)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     107.886(10)
_computing_cell_refinement       '(Jana2000; Petricek and Dusek, 2000)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'PANalytical X'pert PRO'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    91.872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    8.6543
_exptl_crystal_F_000             746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.15
_refine_ls_number_constraints    1
_refine_ls_number_parameters     42
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.0499
_refine_ls_shift/su_mean         0.0099
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0362
_cod_data_source_file            ck5030.cif
_cod_data_source_block           VI
_cod_original_cell_volume        107.885(14)
_cod_database_code               2104138