LMucko/crystallography-open-database huggingface dataset:
Structural change of orthorhombic-I tridymite with temperature: A study based on second-order thermal-vibrational parameters : HP structure at 693 K
Kihara, K.; Matsumoto, T.; Imamura, M.; Zeitschrift fur Kristallographie 177 (1986) 27–38; doi:

data_8104539
_publ_section_title
;
 Structural change of orthorhombic-I tridymite with temperature: A study
 based on second-order thermal-vibrational parameters : HP structure at
 693 K
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              27
_journal_page_last               38
_journal_volume                  177
_journal_year                    1986
_chemical_formula_sum            'O2 Si'
_chemical_name_common            tridymite
_chemical_name_mineral           Tridymite
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   5.052(9)
_cell_length_b                   5.052(9)
_cell_length_c                   8.27(2)
_cell_volume                     182.8(6)
_diffrn_ambient_temperature      693
_cod_data_source_file            tridymite-HP-693K.cif
_cod_data_source_block           tridymite-HP-773K
_cod_original_formula_sum        'Si O2'
_cod_database_code               8104539
Structural change of orthorhombic-I tridymite with temperature: A study based on second-order thermal-vibrational parameters : HP structure at 773 K
Kihara, K.; Matsumoto, T.; Imamura, M.; Zeitschrift fur Kristallographie 177 (1986) 27–38; doi:

data_8104540
_publ_section_title
;
 Structural change of orthorhombic-I tridymite with temperature: A study
 based on second-order thermal-vibrational parameters : HP structure at
 773 K
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              27
_journal_page_last               38
_journal_volume                  177
_journal_year                    1986
_chemical_formula_sum            'O2 Si'
_chemical_name_common            tridymite
_chemical_name_mineral           'tridymite HP at 773 K'
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   5.052(9)
_cell_length_b                   5.052(9)
_cell_length_c                   8.27(2)
_cell_volume                     182.8(6)
_diffrn_ambient_temperature      773
_cod_data_source_file            tridymite-HP-773K.cif
_cod_data_source_block           tridymite-HP-773K
_cod_original_formula_sum        'Si O2'
_cod_database_code               8104540
Temperature-induced phase transition of AlPO4-moganite studies by in-situ Raman spectroscopy : alpha phase model optimized by DFT
Kanzaki, M.; Journal of Mineralogical and Petrological Sciences 113 (2018) 126–134; doi:

data_1550016
_publ_section_title
;
 Temperature-induced phase transition of AlPO4-moganite studies by in-situ
 Raman spectroscopy : alpha phase model optimized by DFT
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              126
_journal_page_last               134
_journal_volume                  113
_journal_year                    2018
_chemical_formula_sum            'Al O4 P'
_chemical_name_common            'AlPO4 moganite alpha phase'
_chemical_name_mineral           'AlPO4 moganite alpha phase'
_space_group_IT_number           13
_space_group_name_Hall           '-P 2ya'
_space_group_name_H-M_alt        'P 1 2/a 1'
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.33000
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   8.78020
_cell_length_b                   4.90870
_cell_length_c                   10.91910
_cell_volume                     470.599
_diffrn_ambient_temperature      0
_cod_data_source_file            AlPO4-moganite-alpha-DFT.cif
_cod_data_source_block           AlPO4-moganite-alpha-DFT
_cod_depositor_comments
;Since I can not upload other data which is similar, but not identical.

 Journal name was wrong, and corrected.
;
_cod_original_formula_sum        'Al P O4'
_cod_database_code               1550016
Temperature-induced phase transition of AlPO4-moganite studies by in-situ Raman spectroscopy : beta phase model optimized by DFT
Kanzaki, M.; Journal of Mineralogical and Petrological Sciences 113 (2018) 126–134; doi:

data_1550017
_publ_section_title
;
 Temperature-induced phase transition of AlPO4-moganite studies by in-situ
 Raman spectroscopy : beta phase model optimized by DFT
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              126
_journal_page_last               134
_journal_volume                  113
_journal_year                    2018
_chemical_formula_sum            'Al O4 P'
_chemical_name_common            'AlPO4 moganite beta phase'
_chemical_name_mineral           'AlPO4 moganite beta phase'
_space_group_IT_number           49
_space_group_name_Hall           '-P 2a 2'
_space_group_name_H-M_alt        'P m a a'
_symmetry_space_group_name_Hall  '-P 2a 2'
_symmetry_space_group_name_H-M   'P m a a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   9.06820
_cell_length_b                   4.89040
_cell_length_c                   10.97930
_cell_volume                     486.900
_diffrn_ambient_temperature      1
_cod_data_source_file            AlPO4-moganite-beta-DFT.cif
_cod_data_source_block           AlPO4_moganite_beta_DFT
_cod_depositor_comments          'Journal name was wrong, and corrected.'
_cod_original_formula_sum        'Al P O4'
_cod_database_code               1550017
Reversible hydrogenation of the Zintl phases BaGe and BaSn studied by in situ diffraction
Auer, Henry; Weber, Sebastian; Hansen, Thomas Christian; Többens, Daniel Maria; Kohlmann, Holger; Zeitschrift für Kristallographie - Crystalline Materials 233 (2018) 399–; doi:10.1515/zkri-2017-2142

data_8104542
_publ_section_title
;
 Reversible hydrogenation of the Zintl phases BaGe and BaSn studied by in
 situ diffraction
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - Crystalline Materials'
_journal_page_first              399
_journal_paper_doi               10.1515/zkri-2017-2142
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'Ba D0.49 Ge'
_chemical_formula_weight         210.92
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.1951(15)
_cell_length_b                   4.2145(2)
_cell_length_c                   9.9155(7)
_cell_measurement_reflns_used    334
_cell_measurement_temperature    502(2)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      3.5
_cell_volume                     551.41(8)
_computing_structure_refinement  'TOPAS 5'
_diffrn_ambient_temperature      502(2)
_diffrn_measurement_device_type  'ILL D20 neutron powder diffractometer'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.868189
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'constant wavelength neutron diffractometer'
_pd_char_colour                  grey
_pd_instr_location
' 'D20 diffractometer, ILL, Grenoble, France''
_pd_proc_info_excluded_regions
'2theta 80 to 87 due to cell reflection, 123.7-124.5 due to detector failure'
_pd_proc_ls_prof_R_factor        0.043
_pd_proc_ls_prof_wR_expected     0.023
_pd_proc_ls_prof_wR_factor       0.059
_refine_ls_goodness_of_fit_all   2.48
_refine_ls_R_I_factor            0.058
_refine_ls_shift/su_max          0.001
_cod_data_source_file            b-BaGeD0.5_A_W06_Topas.cif
_cod_data_source_block           alpha-BaGeDx
_cod_original_cell_volume        551.42(8)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        Ba1D0.49Ge1
_cod_database_code               8104542
The Hydrogenation of the Zintl Phase NdGa Studied by in situ Neutron Diffraction
Auer, Henry; Nedumkandathil, Reji; Häussermann, Ulrich; Kohlmann, Holger; Zeitschrift für anorganische und allgemeine Chemie 645 (2019) 175–; doi:10.1002/zaac.201800459

data_3000209
_publ_section_title
;
 The Hydrogenation of the Zintl Phase NdGa Studied by in situ Neutron
 Diffraction
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur anorganische und allgemeine Chemie'
_journal_page_first              175
_journal_paper_doi               10.1002/zaac.201800459
_journal_volume                  645
_journal_year                    2019
_chemical_formula_sum            'D1.576 Ga Nd'
_chemical_formula_weight         217.13
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1246(3)
_cell_length_b                   12.2302(13)
_cell_length_c                   4.1838(3)
_cell_measurement_pressure       200
_cell_measurement_temperature    480(2)
_cell_volume                     211.05(3)
_computing_structure_refinement  TOPAS
_diffrn_ambient_environment      'deuterium (D2) gas'
_diffrn_ambient_pressure         200
_diffrn_ambient_temperature      480(2)
_diffrn_measurement_device_type
;
   ?
;
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.86718
_diffrn_source                   'nuclear reactor'
_exptl_crystal_density_diffrn    6.833
_pd_char_colour                  grey
_pd_instr_location               'D20 diffractometer, ILL, Grenoble, France'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        2595
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        140
_pd_proc_2theta_range_min        10
_pd_proc_ls_prof_R_factor        4.222
_pd_proc_ls_prof_wR_expected     1.101
_pd_proc_ls_prof_wR_factor       5.476
_pd_proc_wavelength              1.86718
_pd_spec_mounting
'sapphire single crystal cell under deuterium pressure'
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              6
_refine_ls_goodness_of_fit_all   4.971
_refine_ls_number_parameters     31
_refine_ls_number_reflns         77
_refine_ls_R_I_factor            7.138
_refine_ls_shift/su_max          0.03
_cod_data_source_file            w31.cif
_cod_data_source_block           NdGaDx
_cod_depositor_comments
'Releasing structure 3000209 into public domain as published material.'
_cod_original_formula_sum        'D1.576 Ga1 Nd1'
_cod_database_code               3000209
The Hydrogenation of the Zintl Phase NdGa Studied by in situ Neutron Diffraction
Auer, Henry; Nedumkandathil, Reji; Häussermann, Ulrich; Kohlmann, Holger; Zeitschrift für anorganische und allgemeine Chemie 645 (2019) 175–; doi:10.1002/zaac.201800459

data_3000210
_publ_section_title
;
 The Hydrogenation of the Zintl Phase NdGa Studied by in situ Neutron
 Diffraction
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur anorganische und allgemeine Chemie'
_journal_page_first              175
_journal_paper_doi               10.1002/zaac.201800459
_journal_volume                  645
_journal_year                    2019
_chemical_formula_sum            'D1.67 Ga Nd'
_chemical_formula_weight         217.31
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.3600(7)
_cell_length_b                   12.2925(13)
_cell_length_c                   4.1724(3)
_cell_measurement_pressure       9800
_cell_measurement_temperature    480(2)
_cell_volume                     633.93(9)
_computing_structure_refinement  TOPAS
_diffrn_ambient_environment      'deuterium (D2) gas'
_diffrn_ambient_pressure         9800
_diffrn_ambient_temperature      480(2)
_diffrn_measurement_device_type
;
   ?
;
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.86718
_diffrn_source                   'nuclear reactor'
_exptl_crystal_density_diffrn    6.831
_pd_char_colour                  grey
_pd_instr_location               'D20 diffractometer, ILL, Grenoble, France'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        2595
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        140
_pd_proc_2theta_range_min        10
_pd_proc_ls_prof_R_factor        4.307
_pd_proc_ls_prof_wR_expected     1.037
_pd_proc_ls_prof_wR_factor       5.549
_pd_proc_wavelength              1.86718
_pd_spec_mounting
'sapphire single crystal cell under deuterium pressure'
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              6
_refine_ls_goodness_of_fit_all   5.34
_refine_ls_number_parameters     31
_refine_ls_number_reflns         77
_refine_ls_R_I_factor            6.36
_refine_ls_shift/su_max          0.05
_cod_data_source_file            w32.cif
_cod_data_source_block           NdGaDx
_cod_depositor_comments
'Releasing structure 3000210 into public domain as published material.'
_cod_original_cell_volume        633.93(8)
_cod_original_formula_sum        'D1.67 Ga1 Nd1'
_cod_database_code               3000210
The Hydrogenation of the Zintl Phase NdGa Studied by in situ Neutron Diffraction
Auer, Henry; Nedumkandathil, Reji; Häussermann, Ulrich; Kohlmann, Holger; Zeitschrift für anorganische und allgemeine Chemie 645 (2019) 175–; doi:10.1002/zaac.201800459

data_3000211
_publ_section_title
;
 The Hydrogenation of the Zintl Phase NdGa Studied by in situ Neutron
 Diffraction
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur anorganische und allgemeine Chemie'
_journal_page_first              175
_journal_paper_doi               10.1002/zaac.201800459
_journal_volume                  645
_journal_year                    2019
_chemical_formula_sum            'D1.106 Ga Nd'
_chemical_formula_weight         216.17
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1656(3)
_cell_length_b                   12.0336(9)
_cell_length_c                   4.1858(2)
_cell_measurement_temperature    295(2)
_cell_volume                     209.82(2)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type
;
   ?
;
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.86718
_diffrn_source                   'nuclear reactor'
_exptl_crystal_density_diffrn    6.844
_pd_char_colour                  grey
_pd_instr_location               'D20 diffractometer, ILL, Grenoble, France'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        2595
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        140
_pd_proc_2theta_range_min        10
_pd_proc_ls_prof_R_factor        4.441
_pd_proc_ls_prof_wR_expected     1.832
_pd_proc_ls_prof_wR_factor       6.256
_pd_proc_wavelength              1.86718
_pd_spec_mounting                'vanadium container'
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              6
_refine_ls_goodness_of_fit_all   3.41
_refine_ls_number_parameters     31
_refine_ls_number_reflns         77
_refine_ls_R_I_factor            6.76
_refine_ls_shift/su_max          0.04
_cod_data_source_file            w47.cif
_cod_data_source_block           NdGaDx
_cod_depositor_comments
'Releasing structure 3000211 into public domain as published material.'
_cod_original_formula_sum        'D1.106 Ga1 Nd1'
_cod_database_code               3000211
Matthew Cliffe; To be published in Chemical Science  () –; doi:

data_3000212
_journal_name_full               'To be published in Chemical Science'
_chemical_formula_sum            'C6 Bi2 N6 S6'
_chemical_name_common            'bismuth(III) thiocyanate'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.088(2)
_cell_angle_beta                 102.485(2)
_cell_angle_gamma                98.3880(10)
_cell_length_a                   6.5960(2)
_cell_length_b                   11.7359(4)
_cell_length_c                   12.0300(4)
_cell_measurement_temperature    180(2)
_cell_volume                     800.90(5)
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1109
_cod_database_code               3000212
_cod_hold_until_date             2019-03-25
Matthew Cliffe; To be published in Chemical Science  () –; doi:

data_3000213
_journal_name_full               'To be published in Chemical Science'
_chemical_formula_sum            'C6 Bi Fe N6 S6'
_chemical_name_systematic        'iron(III) hexathiocyanatobismuthate'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.2440(10)
_cell_angle_gamma                90
_cell_length_a                   8.39280(10)
_cell_length_b                   8.45120(10)
_cell_length_c                   12.0977(2)
_cell_measurement_temperature    180
_cell_volume                     858.07(2)
_diffrn_ambient_temperature      180
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0596
_cod_database_code               3000213
_cod_hold_until_date             2019-03-25
Matthew Cliffe; To be published in Chemical Science  () –; doi:

data_3000214
_journal_name_full               'To be published in Chemical Science'
_chemical_formula_sum            'C6 Bi Fe N6 S6'
_chemical_name_systematic        'iron(III) hexathiocyanatobismuthate'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.0600(10)
_cell_angle_gamma                90
_cell_length_a                   8.38400(10)
_cell_length_b                   8.49260(10)
_cell_length_c                   12.1272(2)
_cell_measurement_temperature    300(2)
_cell_volume                     863.48(2)
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0690
_cod_database_code               3000214
_cod_hold_until_date             2019-03-25
Matthew Cliffe; To be published in Chemical Science  () –; doi:

data_3000215
_journal_name_full               'To be published in Chemical Science'
_chemical_formula_sum            'C6 Bi Fe N6 S6'
_chemical_name_systematic        'iron(III) hexathiocyanatobismuthate'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.9500(10)
_cell_angle_gamma                90
_cell_length_a                   8.38360(10)
_cell_length_b                   8.51830(10)
_cell_length_c                   12.1478(2)
_cell_measurement_temperature    375(2)
_cell_volume                     867.52(2)
_diffrn_ambient_temperature      375(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0766
_cod_database_code               3000215
_cod_hold_until_date             2019-03-25
Matthew Cliffe; To be published in Chemical Science  () –; doi:

data_3000216
_journal_name_full               'To be published in Chemical Science'
_chemical_formula_sum            'C6 Bi N6 S6 Sc'
_chemical_name_common            'scandium(III) hexathiocyanatobismuthate'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.3450(10)
_cell_angle_gamma                90
_cell_length_a                   8.4782(2)
_cell_length_b                   8.6324(2)
_cell_length_c                   12.2676(3)
_cell_measurement_temperature    180(2)
_cell_volume                     897.82(4)
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0669
_cod_database_code               3000216
_cod_hold_until_date             2019-03-25