LMucko/crystallography-open-database huggingface dataset:
The disordered high-temperature structure of (NH4)3H(SO4)2 and its relationship to the room-temperature phase Locality: synthetic Sample: T = 293 K
Friese, K.; Aroyo, M. I.; Schwalowsky, I.; Adiwidjaja, G.; Bismayer, U.; Journal of Solid State Chemistry 165 (2002) 136–147; doi:10.1006/jssc.2002.9516

data_9012270
_publ_section_title
;The disordered high-temperature structure of (NH4)3H(SO4)2 and its
 relationship to the room-temperature phase Locality: synthetic Sample: T =
 293 K
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              136
_journal_page_last               147
_journal_paper_doi               10.1006/jssc.2002.9516
_journal_volume                  165
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H13 N3 O8 S2'
_chemical_name_mineral           Letovicite
_space_group_IT_number           15
_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                 102.806
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.418
_cell_length_b                   5.905
_cell_length_c                   10.223
_cell_volume                     907.585
_database_code_amcsd             0014022
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.810
_cod_depositor_comments
;
    Z inserted to be consistent with given formula 
                             miguel
;
_cod_original_formula_sum        'N3 H13 S2 O8'
_cod_database_code               9012270
The disordered high-temperature structure of (NH4)3H(SO4)2 and its relationship to the room-temperature phase Locality: synthetic Sample: T = 420 K Note: high-temperature polymorph of letovicite
Friese, K.; Aroyo, M. I.; Schwalowsky, I.; Adiwidjaja, G.; Bismayer, U.; Journal of Solid State Chemistry 165 (2002) 136–147; doi:10.1006/jssc.2002.9516

data_9012271
_publ_section_title
;The disordered high-temperature structure of (NH4)3H(SO4)2 and its
 relationship to the room-temperature phase Locality: synthetic Sample: T =
 420 K Note: high-temperature polymorph of letovicite
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              136
_journal_page_last               147
_journal_paper_doi               10.1006/jssc.2002.9516
_journal_volume                  165
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_structural     (NH4)H(SO4)2
_chemical_formula_sum            'H13 N3 O8 S2'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.9039
_cell_length_b                   5.9039
_cell_length_c                   22.5360
_cell_volume                     680.276
_database_code_amcsd             0014023
_diffrn_ambient_temperature      420
_exptl_crystal_density_diffrn    1.811
_cod_depositor_comments
;
    Z inserted to be consistent with given formula 
                             miguel
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'N3 H13 S2 O8'
_cod_database_code               9012271
_amcsd_formula_title             (NH4)3H(SO4)2
Hydrothermal synthesis and crystal structure of the first ammonium indium(III) phosphate NH4In(OH)PO4 with spiral chains of InO4(OH)2
Mao, S. Y.; Li, M. R.; Huang, Y. X.; Mi, J. X.; Chen, H. H.; Wei, Z. B.; Zhao, J. T.; Journal of Solid State Chemistry 165 (2002) 209–213; doi:10.1006/jssc.2001.9489

data_9012272
_publ_section_title
;
 Hydrothermal synthesis and crystal structure of the first
 ammonium indium(III) phosphate NH4In(OH)PO4 with spiral chains of InO4(OH)2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              209
_journal_page_last               213
_journal_paper_doi               10.1006/jssc.2001.9489
_journal_volume                  165
_journal_year                    2002
_chemical_formula_structural     (NH4)In(OH)PO4
_chemical_formula_sum            'H5 In N O5 P'
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.416
_cell_length_b                   9.416
_cell_length_c                   11.159
_cell_formula_units_Z            8
_cell_volume                     989.369
_database_code_amcsd             0014024
_exptl_crystal_density_diffrn    3.287
_cod_original_formula_sum        'N H5 In P O5'
_cod_database_code               9012272
_amcsd_formula_title             (NH4)In(OH)PO4
Crystallization of sol-gel boehmite via hydrothermal annealing Sample: annealed t = 3 days, T = 473 K
Bokhimi, X.; Sanchez-Valente J; Pedraza, F.; Journal of Solid State Chemistry 166 (2002) 182–190; doi:10.1006/jssc.2002.9579

data_9012273
_publ_section_title
;
 Crystallization of sol-gel boehmite via hydrothermal annealing
 Sample: annealed t = 3 days, T = 473 K
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              182
_journal_page_last               190
_journal_paper_doi               10.1006/jssc.2002.9579
_journal_volume                  166
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Bohmite
_space_group_IT_number           63
_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                   2.8656
_cell_length_b                   12.226
_cell_length_c                   3.6886
_cell_volume                     129.229
_database_code_amcsd             0014025
_exptl_crystal_density_diffrn    3.083
_exptl_crystal_thermal_history   'annealed t = 3 days, T = 473 K'
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9012273
Crystallization of sol-gel boehmite via hydrothermal annealing Sample: annealed t = 7 days, T = 473 K
Bokhimi, X.; Sanchez-Valente J; Pedraza, F.; Journal of Solid State Chemistry 166 (2002) 182–190; doi:10.1006/jssc.2002.9579

data_9012274
_publ_section_title
;
 Crystallization of sol-gel boehmite via hydrothermal annealing
 Sample: annealed t = 7 days, T = 473 K
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              182
_journal_page_last               190
_journal_paper_doi               10.1006/jssc.2002.9579
_journal_volume                  166
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Bohmite
_space_group_IT_number           63
_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                   2.86676
_cell_length_b                   12.223
_cell_length_c                   3.6907
_cell_volume                     129.324
_database_code_amcsd             0014026
_exptl_crystal_density_diffrn    3.081
_exptl_crystal_thermal_history   'annealed t = 7 days, T = 473 K'
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9012274
Crystallization of sol-gel boehmite via hydrothermal annealing Sample: annealed t = 15 days, T = 473 K
Bokhimi, X.; Sanchez-Valente J; Pedraza, F.; Journal of Solid State Chemistry 166 (2002) 182–190; doi:10.1006/jssc.2002.9579

data_9012275
_publ_section_title
;
 Crystallization of sol-gel boehmite via hydrothermal annealing
 Sample: annealed t = 15 days, T = 473 K
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              182
_journal_page_last               190
_journal_paper_doi               10.1006/jssc.2002.9579
_journal_volume                  166
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Bohmite
_space_group_IT_number           63
_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                   2.8668
_cell_length_b                   12.2189
_cell_length_c                   3.6922
_cell_volume                     129.335
_database_code_amcsd             0014027
_exptl_crystal_density_diffrn    3.081
_exptl_crystal_thermal_history   'annealed t = 15 days, T = 473 K'
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9012275
Synthesis and structure of the new ammonium indium phosphate (NH4)In(OH)PO4
Filaretov, A. A.; Zhizhin, M. G.; Komissarova, L. N.; Danilov, V. P.; Chernyshev, V. V.; Lazoryak, B. I.; Journal of Solid State Chemistry 166 (2002) 362–368; doi:10.1006/jssc.2002.9606

data_9012276
_publ_section_title
;
 Synthesis and structure of the new ammonium indium phosphate (NH4)In(OH)PO4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              362
_journal_page_last               368
_journal_paper_doi               10.1006/jssc.2002.9606
_journal_volume                  166
_journal_year                    2002
_chemical_formula_structural     (NH4)In(OH)PO4
_chemical_formula_sum            'H5 In N O5 P'
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4232
_cell_length_b                   9.4232
_cell_length_c                   11.1766
_cell_volume                     992.445
_database_code_amcsd             0014028
_exptl_crystal_density_diffrn    3.277
_cod_original_formula_sum        'N H5 In P O5'
_cod_database_code               9012276
_amcsd_formula_title             (NH4)In(OH)PO4
Tl2S: Re-determination of crystal structure and stereochemical discussion
Giester, G.; Lengauer, C. L.; Tillmanns, E.; Zemann, J.; Journal of Solid State Chemistry 168 (2002) 322–330; doi:10.1006/jssc.2002.9711

data_9012277
_publ_section_title
;
 Tl2S: Re-determination of crystal structure and stereochemical discussion
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              322
_journal_page_last               330
_journal_paper_doi               10.1006/jssc.2002.9711
_journal_volume                  168
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'S Tl2'
_chemical_name_mineral           Carlinite
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.150
_cell_length_b                   12.150
_cell_length_c                   18.190
_cell_formula_units_Z            27
_cell_volume                     2325.498
_database_code_amcsd             0014029
_exptl_crystal_density_diffrn    8.499
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'Tl2 S'
_cod_database_code               9012277
Tl2S: Re-determination of crystal structure and stereochemical discussion Sample: hypothetical idealized structure
Giester, G.; Lengauer, C. L.; Tillmanns, E.; Zemann, J.; Journal of Solid State Chemistry 168 (2002) 322–330; doi:10.1006/jssc.2002.9711

data_9012278
_publ_section_title
;
 Tl2S: Re-determination of crystal structure and stereochemical discussion
 Sample: hypothetical idealized structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              322
_journal_page_last               330
_journal_paper_doi               10.1006/jssc.2002.9711
_journal_volume                  168
_journal_year                    2002
_chemical_formula_sum            'S Tl2'
_chemical_name_mineral           Carlinite
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.150
_cell_length_b                   12.150
_cell_length_c                   18.190
_cell_formula_units_Z            27
_cell_volume                     2325.498
_database_code_amcsd             0014030
_exptl_crystal_density_diffrn    8.499
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'Tl2 S'
_cod_database_code               9012278
The crystal structure of synthetic simmonsite, Na2LiAlF6
Ross, K. C.; Mitchell, R. H.; Chakhmouradian, A. R.; Journal of Solid State Chemistry 172 (2003) 95–101; doi:10.1016/S0022-4596(02)00137-8

data_9012279
_publ_section_title
;
 The crystal structure of synthetic simmonsite, Na2LiAlF6
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              95
_journal_page_last               101
_journal_paper_doi               10.1016/S0022-4596(02)00137-8
_journal_volume                  172
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al F6 Li Na2'
_chemical_name_mineral           Simmonsite
_space_group_IT_number           14
_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                 89.98
_cell_angle_gamma                90
_cell_length_a                   5.2842
_cell_length_b                   5.3698
_cell_length_c                   7.5063
_cell_formula_units_Z            2
_cell_volume                     212.992
_database_code_amcsd             0014032
_exptl_crystal_density_diffrn    3.023
_cod_original_formula_sum        'Na2 Li Al F6'
_cod_database_code               9012279
The crystal structure of synthetic simmonsite, Na2LiAlF6
Ross, K. C.; Mitchell, R. H.; Chakhmouradian, A. R.; Journal of Solid State Chemistry 172 (2003) 95–101; doi:10.1016/S0022-4596(02)00137-8

data_9012280
_publ_section_title
;
 The crystal structure of synthetic simmonsite, Na2LiAlF6
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              95
_journal_page_last               101
_journal_paper_doi               10.1016/S0022-4596(02)00137-8
_journal_volume                  172
_journal_year                    2003
_chemical_compound_source        natural
_chemical_formula_sum            'Al F6 Na3'
_chemical_name_mineral           Cryolite
_space_group_IT_number           14
_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                 90.195
_cell_angle_gamma                90
_cell_length_a                   5.4058
_cell_length_b                   5.5926
_cell_length_c                   7.7699
_cell_formula_units_Z            2
_cell_volume                     234.902
_database_code_amcsd             0014033
_exptl_crystal_density_diffrn    2.968
_cod_original_formula_sum        'Na3 Al F6'
_cod_database_code               9012280
The crystal structure of synthetic simmonsite, Na2LiAlF6
Ross, K. C.; Mitchell, R. H.; Chakhmouradian, A. R.; Journal of Solid State Chemistry 172 (2003) 95–101; doi:10.1016/S0022-4596(02)00137-8

data_9012281
_publ_section_title
;
 The crystal structure of synthetic simmonsite, Na2LiAlF6
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              95
_journal_page_last               101
_journal_paper_doi               10.1016/S0022-4596(02)00137-8
_journal_volume                  172
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al F6 Na3'
_chemical_name_mineral           Cryolite
_space_group_IT_number           14
_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                 89.81
_cell_angle_gamma                90
_cell_length_a                   5.4054
_cell_length_b                   5.5934
_cell_length_c                   7.7672
_cell_formula_units_Z            2
_cell_volume                     234.837
_database_code_amcsd             0014034
_exptl_crystal_density_diffrn    2.969
_cod_original_formula_sum        'Na3 Al F6'
_cod_database_code               9012281
Structural relations between weberite and zirconolite polytypes - refinements of doped 3T and 4M Ca2Ta2O7 and 3T CaZrTi2O7 Sample: T = 123 K, 3T weberite-type structure
Grey, I. E.; Mumme, W. G.; Ness, T. J.; Roth, R. S.; Smith, K. L.; Journal of Solid State Chemistry 174 (2003) 285–295; doi:10.1016/S0022-4596(03)00222-6

data_9012282
_publ_section_title
;Structural relations between weberite and zirconolite polytypes - refinements
 of doped 3T and 4M Ca2Ta2O7 and 3T CaZrTi2O7 Sample: T = 123 K, 3T
 weberite-type structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              285
_journal_page_last               295
_journal_paper_doi               10.1016/S0022-4596(03)00222-6
_journal_volume                  174
_journal_year                    2003
_chemical_formula_structural     Ca2Ta2O7
_chemical_formula_sum            'Ca3.906 Nd0.154 O14 Ta3.78 Zr0.16'
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.356
_cell_length_b                   7.356
_cell_length_c                   18.116
_cell_formula_units_Z            3
_cell_volume                     848.939
_database_code_amcsd             0014035
_diffrn_ambient_temperature      123
_exptl_crystal_density_diffrn    6.463
_cod_original_formula_sum        'Ca3.906 Nd.154 Ta3.78 Zr.16 O14'
_cod_database_code               9012282
_amcsd_formula_title             Ca2Ta2O7
Structural relations between weberite and zirconolite polytypes - refinements of doped 3T and 4M Ca2Ta2O7 and 3T CaZrTi2O7 Sample: T = 295 K, 4M weberite-type structure
Grey, I. E.; Mumme, W. G.; Ness, T. J.; Roth, R. S.; Smith, K. L.; Journal of Solid State Chemistry 174 (2003) 285–295; doi:10.1016/S0022-4596(03)00222-6

data_9012283
_publ_section_title
;Structural relations between weberite and zirconolite polytypes - refinements
 of doped 3T and 4M Ca2Ta2O7 and 3T CaZrTi2O7 Sample: T = 295 K, 4M
 weberite-type structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              285
_journal_page_last               295
_journal_paper_doi               10.1016/S0022-4596(03)00222-6
_journal_volume                  174
_journal_year                    2003
_chemical_formula_structural     Ca2Ta2O7
_chemical_formula_sum            'Ca7.676 Nd0.324 O28 Ta7.705 Zr0.295'
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.17
_cell_angle_gamma                90
_cell_length_a                   12.761
_cell_length_b                   7.358
_cell_length_c                   24.565
_cell_formula_units_Z            4
_cell_volume                     2270.302
_database_code_amcsd             0014036
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    6.505
_cod_original_formula_sum        'Ca7.676 Ta7.705 Nd.324 Zr.295 O28'
_cod_database_code               9012283
_amcsd_formula_title             Ca2Ta2O7
High-temperature powder synchrotron diffraction studies of synthetic cryolite Na3AlF6 Locality: synthetic Sample: T = room temperature Note: reported and calculated bond lengths disagree
Zhou, Q.; Kennedy, B. J.; Journal of Solid State Chemistry 177 (2004) 654–659; doi:10.1016/j.jssc.2003.08.012

data_9012284
_publ_section_title
;High-temperature powder synchrotron diffraction studies of synthetic cryolite
 Na3AlF6 Locality: synthetic Sample: T = room temperature Note: reported and
 calculated bond lengths disagree
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              654
_journal_page_last               659
_journal_paper_doi               10.1016/j.jssc.2003.08.012
_journal_volume                  177
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al F6 Na3'
_chemical_name_mineral           Cryolite
_space_group_IT_number           14
_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                 90.181
_cell_angle_gamma                90
_cell_length_a                   5.3956
_cell_length_b                   5.5821
_cell_length_c                   7.7568
_cell_formula_units_Z            2
_cell_volume                     233.624
_database_code_amcsd             0014038
_exptl_crystal_density_diffrn    2.984
_cod_original_formula_sum        'Na3 Al F6'
_cod_database_code               9012284
High-temperature powder synchrotron diffraction studies of synthetic cryolite Na3AlF6 Locality: synthetic Sample: T = 600 C, ordered model
Zhou, Q.; Kennedy, B. J.; Journal of Solid State Chemistry 177 (2004) 654–659; doi:10.1016/j.jssc.2003.08.012

data_9012285
_publ_section_title
;High-temperature powder synchrotron diffraction studies of synthetic cryolite
 Na3AlF6 Locality: synthetic Sample: T = 600 C, ordered model
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              654
_journal_page_last               659
_journal_paper_doi               10.1016/j.jssc.2003.08.012
_journal_volume                  177
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al F6 Na3'
_chemical_name_mineral           Cryolite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.935
_cell_length_b                   7.935
_cell_length_c                   7.935
_cell_formula_units_Z            4
_cell_volume                     499.621
_database_code_amcsd             0014039
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    2.791
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Na3 Al F6'
_cod_database_code               9012285