LMucko/crystallography-open-database huggingface dataset:
Preparation, crystal structure and high-temperature thermoelectric properties of double perovskite-type rare-earth cobalt ruthenium oxides
Kawano, T.; Takahashi, J.; Yamada, T.; Yamane, H.; Journal of the Ceramic Society of Japan 115 (2007) 792–796; doi:

data_1545131
_publ_section_title
;
 Preparation, crystal structure and high-temperature thermoelectric
 properties of double perovskite-type rare-earth cobalt ruthenium oxides
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              792
_journal_page_last               796
_journal_volume                  115
_journal_year                    2007
_chemical_formula_sum            'Co O6 Pr2 Ru'
_chemical_name_common            'Pr2CoRuO6 double perovskite'
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 90.01(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.48355(17)
_cell_length_b                   5.69605(12)
_cell_length_c                   7.7841(3)
_cell_volume                     243.133(13)
_cod_data_source_file            Pr2CoRuO6.cif
_cod_data_source_block           Pr2CoRuO6
_cod_original_formula_sum        'Pr2 Co1 Ru1 O6'
_cod_database_code               1545131
Preparation, crystal structure and high-temperature thermoelectric properties of double perovskite-type rare-earth cobalt ruthenium oxides
Kawano, T.; Takahashi, J.; Yamada, T.; Yamane, H.; Journal of the Ceramic Society of Japan 115 (2007) 792–796; doi:

data_1545132
_publ_section_title
;
 Preparation, crystal structure and high-temperature thermoelectric
 properties of double perovskite-type rare-earth cobalt ruthenium oxides
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              792
_journal_page_last               796
_journal_volume                  115
_journal_year                    2007
_chemical_formula_sum            'Co Gd2 O6 Ru'
_chemical_name_common            'Gd2CoRuO6 double perovskite'
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 90.002(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.32400(9)
_cell_length_b                   5.74387(10)
_cell_length_c                   7.61279(13)
_cell_volume                     232.802(7)
_cod_data_source_file            Gd2CoRuO6.cif
_cod_data_source_block           Gd2CoRuO6
_cod_original_formula_sum        'Gd2 Co1 Ru1 O6'
_cod_database_code               1545132
Preparation, crystal structure and high-temperature thermoelectric properties of double perovskite-type rare-earth cobalt ruthenium oxides
Kawano, T.; Takahashi, J.; Yamada, T.; Yamane, H.; Journal of the Ceramic Society of Japan 115 (2007) 792–796; doi:

data_1545133
_publ_section_title
;
 Preparation, crystal structure and high-temperature thermoelectric
 properties of double perovskite-type rare-earth cobalt ruthenium oxides
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              792
_journal_page_last               796
_journal_volume                  115
_journal_year                    2007
_chemical_formula_sum            'Co Eu2 O6 Ru'
_chemical_name_common            'Eu2CoRuO6 double perovskite'
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 90.005(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.34856(9)
_cell_length_b                   5.74709(9)
_cell_length_c                   7.63480(13)
_cell_volume                     234.683(7)
_cod_data_source_file            Eu2CoRuO6.cif
_cod_data_source_block           Eu2CoRuO6
_cod_original_formula_sum        'Eu2 Co1 Ru1 O6'
_cod_database_code               1545133
Preparation, crystal structure and high-temperature thermoelectric properties of double perovskite-type rare-earth cobalt ruthenium oxides
Kawano, T.; Takahashi, J.; Yamada, T.; Yamane, H.; Journal of the Ceramic Society of Japan 115 (2007) 792–796; doi:

data_1545134
_publ_section_title
;
 Preparation, crystal structure and high-temperature thermoelectric
 properties of double perovskite-type rare-earth cobalt ruthenium oxides
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              792
_journal_page_last               796
_journal_volume                  115
_journal_year                    2007
_chemical_formula_sum            'Co O6 Ru Sm2'
_chemical_name_common            'Sm2CoRuO6 double perovskite'
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 90.00(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.37936(15)
_cell_length_b                   5.73972(14)
_cell_length_c                   7.67067(19)
_cell_volume                     236.840(11)
_cod_data_source_file            Sm2CoRuO6.cif
_cod_data_source_block           Sm2CoRuO6
_cod_original_formula_sum        'Sm2 Co1 Ru1 O6'
_cod_database_code               1545134
Preparation, crystal structure and high-temperature thermoelectric properties of double perovskite-type rare-earth cobalt ruthenium oxides
Kawano, T.; Takahashi, J.; Yamada, T.; Yamane, H.; Journal of the Ceramic Society of Japan 115 (2007) 792–796; doi:

data_1545135
_publ_section_title
;
 Preparation, crystal structure and high-temperature thermoelectric
 properties of double perovskite-type rare-earth cobalt ruthenium oxides
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              792
_journal_page_last               796
_journal_volume                  115
_journal_year                    2007
_chemical_formula_sum            'Co Nd2 O6 Ru'
_chemical_name_common            'Nd2CoRuO6 double perovskite'
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 90.01(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.44137(15)
_cell_length_b                   5.71860(15)
_cell_length_c                   7.7409(2)
_cell_volume                     240.874(11)
_cod_data_source_file            Nd2CoRuO6.cif
_cod_data_source_block           Nd2CoRuO6
_cod_original_formula_sum        'Nd2 Co1 Ru1 O6'
_cod_database_code               1545135
RbVOPO4 and CsVOPO4, two vanadyl(IV) orthophosphates with an intersecting tunnel structure and discrete VO5 pyramids
Lii, Kwang-Hwa; Liu, Wei-Chuan; Journal of Solid State Chemistry 103 (1993) 38–44; doi:10.1006/jssc.1993.1076

data_1545145
_publ_section_title
;
 RbVOPO4 and CsVOPO4, two vanadyl(IV) orthophosphates with an intersecting
 tunnel structure and discrete VO5 pyramids
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              38
_journal_page_last               44
_journal_paper_doi               10.1006/jssc.1993.1076
_journal_volume                  103
_journal_year                    1993
_chemical_formula_sum            'O5 P Rb V'
_chemical_formula_weight         247.38
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.8669(9)
_cell_length_b                   7.5848(8)
_cell_length_c                   8.3771(10)
_cell_volume                     499.85(10)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_exptl_absorpt_coefficient_mu    12.573
_exptl_crystal_density_diffrn    3.287
_exptl_crystal_F_000             460
_refine_ls_goodness_of_fit_ref   1.45
_refine_ls_number_parameters     74
_refine_ls_number_reflns         527
_refine_ls_R_factor_gt           0.029
_refine_ls_wR_factor_gt          0.027
_cod_data_source_file            JSSC-1993-103-38-44-1.cif
_cod_data_source_block           RbVOPO4
_cod_database_code               1545145
RbVOPO4 and CsVOPO4, two vanadyl(IV) orthophosphates with an intersecting tunnel structure and discrete VO5 pyramids
Lii, Kwang-Hwa; Liu, Wei-Chuan; Journal of Solid State Chemistry 103 (1993) 38–44; doi:10.1006/jssc.1993.1076

data_1545146
_publ_section_title
;
 RbVOPO4 and CsVOPO4, two vanadyl(IV) orthophosphates with an intersecting
 tunnel structure and discrete VO5 pyramids
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              38
_journal_page_last               44
_journal_paper_doi               10.1006/jssc.1993.1076
_journal_volume                  103
_journal_year                    1993
_chemical_formula_sum            'Cs O5 P V'
_chemical_formula_weight         294.818
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.3665(15)
_cell_length_b                   7.6146(15)
_cell_length_c                   9.8035(17)
_cell_volume                     549.91(18)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_exptl_absorpt_coefficient_mu    8.751
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_F_000             532
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_number_parameters     74
_refine_ls_number_reflns         663
_refine_ls_R_factor_gt           0.029
_refine_ls_wR_factor_gt          0.026
_cod_data_source_file            JSSC-1993-103-38-44-2.cif
_cod_data_source_block           CsVOPO4
_cod_database_code               1545146
The ability of a fibrous titanium oxophosphate for nitrogen-adsorption above room temperature.
García-Glez, Jorge; Amghouz, Zakariae; da Silva, Iván; Ania, Conchi O.; Parra, José B; Trobajo, Camino; García-Granda, Santiago; Chemical communications (Cambridge, England) 53 (2017) 2249–2251; doi:10.1039/c6cc07518e

data_7119534
_publ_section_title
;
 The ability of a fibrous titanium oxophosphate for nitrogen-adsorption
 above room temperature.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2249
_journal_page_last               2251
_journal_paper_doi               10.1039/c6cc07518e
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'O9 P2 Ti2'
_chemical_formula_sum            'O9 P2 Ti2'
_chemical_formula_weight         603.352
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.5011(19)
_cell_angle_beta                 76.1455(18)
_cell_angle_gamma                74.488(3)
_cell_formula_units_Z            4
_cell_length_a                   5.08431(14)
_cell_length_b                   8.61210(17)
_cell_length_c                   9.6766(2)
_cell_volume                     386.933(17)
_diffrn_measurement_device_type  'Panalytical X'Pert Pro'
_diffrn_radiation_type           Cu\a~1~
_diffrn_radiation_wavelength     1.540596
_diffrn_source                   'sealed X-ray tube'
_exptl_crystal_density_diffrn    2.58932
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        8.91293675
_pd_proc_ls_prof_wR_expected     4.99375429
_pd_proc_ls_prof_wR_factor       11.5654074
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.31597445
_refine_ls_R_factor_all          2.64843231
_refine_ls_shift/su_max          0.001
_cod_data_source_file            c6cc07518e2.cif
_cod_data_source_block           ro-TiP_HT
_cod_depositor_comments          'Adding full bibliography for 7119534.cif.'
_cod_original_cell_volume        386.932(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7119534
Preparation and chemical vapour transport of mixed valent titanium(III, IV)-phosphates. With a note on the crystal structure of titanium(IV)-orthophosphate Ti~5~P~4~O~20~
Reinauer, F.; Glaum, R.; Gruehn, R.; European Journal of Solid State and Inorganic Chemistry 31 (1994) 779–791; doi:

data_4032152
_publ_section_title
;
 Preparation and chemical vapour transport of mixed valent titanium(III,
 IV)-phosphates. With a note on the crystal structure of
 titanium(IV)-orthophosphate Ti~5~P~4~O~20~
;
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              779
_journal_page_last               791
_journal_volume                  31
_journal_year                    1994
_chemical_formula_sum            'O20 P4 Ti5'
_chemical_formula_weight         683.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.812(13)
_cell_length_b                   14.447(21)
_cell_length_c                   7.456(12)
_cell_volume                     1380(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.359
_exptl_crystal_density_diffrn    3.289
_exptl_crystal_F_000             1320
_cod_data_source_file            EJSSIC-1994-31-779-791.cif
_cod_data_source_block           Ti5P4O20
_cod_depositor_comments
;
twinned crystals, no R value given
;
_cod_database_code               4032152
The crystal structure of stishovite under pressure up to 6 GPa :Sample at 3.49 GPa
Sugiyama, M.; Endo, S.; Koto, K.; Mineralogical Journal 13 (1987) 455–466; doi:

data_1545149
_publ_section_title
;
 The crystal structure of stishovite under pressure up to 6 GPa :Sample at
 3.49 GPa
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              455
_journal_page_last               466
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'O2 Si'
_chemical_name_common            SiO2
_chemical_name_mineral           'stishovite at 3.49 GPa'
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1617(7)
_cell_length_b                   4.1617(7)
_cell_length_c                   2.6633(6)
_cell_volume                     46.128(15)
_diffrn_ambient_pressure         3.49E+6
_cod_data_source_file            stishovite-3.49GPa.cif
_cod_data_source_block           stishovite_at_3.49GPa
_cod_original_formula_sum        'Si O2'
_cod_database_code               1545149
The crystal structure of stishovite under pressure up to 6 GPa :Sample at 5.84 GPa
Sugiyama, M.; Endo, S.; Koto, K.; Mineralogical Journal 13 (1987) 455–466; doi:

data_1545150
_publ_section_title
;
 The crystal structure of stishovite under pressure up to 6 GPa :Sample at
 5.84 GPa
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              455
_journal_page_last               466
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'O2 Si'
_chemical_name_common            SiO2
_chemical_name_mineral           'stishovite at 5.84 GPa'
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1501(8)
_cell_length_b                   4.1501(8)
_cell_length_c                   2.6575(8)
_cell_volume                     45.771(19)
_diffrn_ambient_pressure         5.84E+6
_cod_data_source_file            stishovite-5.84GPa.cif
_cod_data_source_block           stishovite_at_5.84GPa
_cod_original_formula_sum        'Si O2'
_cod_database_code               1545150
The crystal structure of stishovite under pressure up to 6 GPa :Sample at 6.09 GPa
Sugiyama, M.; Endo, S.; Koto, K.; Mineralogical Journal 13 (1987) 455–466; doi:

data_1545151
_publ_section_title
;
 The crystal structure of stishovite under pressure up to 6 GPa :Sample at
 6.09 GPa
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              455
_journal_page_last               466
_journal_volume                  13
_journal_year                    1987
_chemical_formula_sum            'O2 Si'
_chemical_name_common            SiO2
_chemical_name_mineral           'stishovite at 6.09 GPa'
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1487(6)
_cell_length_b                   4.1487(6)
_cell_length_c                   2.6573(3)
_cell_volume                     45.737(11)
_diffrn_ambient_pressure         6.09E+6
_cod_data_source_file            stishovite-6.09GPa.cif
_cod_data_source_block           stishovite_at_6.09GPa
_cod_original_formula_sum        'Si O2'
_cod_database_code               1545151
Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at -20 C
Tateno, N.; Kyono, A.; Journal of Mineralogical and Petrological Sciences 109 (2014) 157–168; doi:

data_1545152
_publ_section_title
;
 Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at
 -20 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              157
_journal_page_last               168
_journal_volume                  109
_journal_year                    2014
_chemical_formula_sum            'C H12 Ca O9'
_chemical_name_common            'CaCO36H2O at -20 C'
_chemical_name_mineral           'ikaite at -20 C'
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.423(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.826(2)
_cell_length_b                   8.313(3)
_cell_length_c                   11.023(3)
_cell_volume                     757.9(4)
_diffrn_ambient_temperature      253.15
_cod_data_source_file            ikaite_-20C.cif
_cod_data_source_block           ikaite_-20C
_cod_database_code               1545152
Thermal expansion of alumnus perovskite ScAlO3 Sample: at 192 C
Yamanaka, T.; Liebermann, R.C.; Prewitt, C.T.; Journal of Mineralogical and Petrological Sciences 95 (2000) 182–192; doi:

data_1545153
_publ_section_title
;
 Thermal expansion of alumnus perovskite ScAlO3 Sample: at 192 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              182
_journal_page_last               192
_journal_volume                  95
_journal_year                    2000
_chemical_formula_sum            'Al O3 Sc'
_chemical_name_common            ScAlO3
_chemical_name_mineral           'ScAlO3 perovskite at 192 C'
_space_group_IT_number           62
_space_group_name_H-M_alt        'P b n m'
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9425(20)
_cell_length_b                   5.2343(36)
_cell_length_c                   7.2043(36)
_cell_volume                     186.38(18)
_diffrn_ambient_temperature      465.15
_cod_data_source_file            ScAlO3-192C.cif
_cod_data_source_block           ScAlO3-192C
_cod_original_formula_sum        'Sc Al O3'
_cod_database_code               1545153
Pressure dependence of u parameter in ringwoodite up to 7.9 GPa Sample: 6.2 GPa
Kudoh, Y.; Kuribayashi, T.; Mizobata, H.; Ohtani, E.; Sasaki, S.; Tanaka, M.; Journal of Mineralogical and Petrological Sciences 102 (2007) 8–11; doi:

data_1545154
_publ_section_title
;
 Pressure dependence of u parameter in ringwoodite up to 7.9 GPa Sample:
 6.2 GPa
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              8
_journal_page_last               11
_journal_volume                  102
_journal_year                    2007
_chemical_formula_sum            'H0.03 Mg1.97 O4 Si'
_chemical_name_common            'Mg1.97SiH0.03O4 ringwoodite at 6.2 GPa'
_chemical_name_mineral           ringwoodite
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.993(2)
_cell_length_b                   7.993(2)
_cell_length_c                   7.993(2)
_cell_volume                     510.7(2)
_diffrn_ambient_pressure         6.2E+6
_cod_data_source_file            ringwoodite_6.2GPa.cif
_cod_data_source_block           ringwoodite_6.2GPa
_cod_original_formula_sum        'Mg1.97 Si H0.03 O4'
_cod_database_code               1545154