LMucko/crystallography-open-database huggingface dataset:
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 709 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003371
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 709 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              492
_journal_page_last               497
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al Be Cl Na4 O12 Si4'
_chemical_name_mineral           Tugtupite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.68613
_cell_length_b                   8.68613
_cell_length_c                   8.9006
_cell_formula_units_Z            2
_cell_volume                     671.540
_database_code_amcsd             0003460
_diffrn_ambient_temperature      982.15
_exptl_crystal_density_diffrn    2.313
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003371
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 773 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003372
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 773 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              492
_journal_page_last               497
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al Be Cl Na4 O12 Si4'
_chemical_name_mineral           Tugtupite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.69349
_cell_length_b                   8.69349
_cell_length_c                   8.9064
_cell_formula_units_Z            2
_cell_volume                     673.117
_database_code_amcsd             0003461
_diffrn_ambient_temperature      1046.15
_exptl_crystal_density_diffrn    2.308
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003372
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 821 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003373
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 821 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              492
_journal_page_last               497
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al Be Cl Na4 O12 Si4'
_chemical_name_mineral           Tugtupite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.69872
_cell_length_b                   8.69872
_cell_length_c                   8.9107
_cell_formula_units_Z            2
_cell_volume                     674.252
_database_code_amcsd             0003462
_diffrn_ambient_temperature      1094.15
_exptl_crystal_density_diffrn    2.304
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003373
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 869 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003374
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 869 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              492
_journal_page_last               497
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al Be Cl Na4 O12 Si4'
_chemical_name_mineral           Tugtupite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.70359
_cell_length_b                   8.70359
_cell_length_c                   8.9147
_cell_formula_units_Z            2
_cell_volume                     675.311
_database_code_amcsd             0003463
_diffrn_ambient_temperature      1142.15
_exptl_crystal_density_diffrn    2.300
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003374
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 902 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003375
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 902 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              492
_journal_page_last               497
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al Be Cl Na4 O12 Si4'
_chemical_name_mineral           Tugtupite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.70633
_cell_length_b                   8.70633
_cell_length_c                   8.9169
_cell_formula_units_Z            2
_cell_volume                     675.903
_database_code_amcsd             0003464
_diffrn_ambient_temperature      1175.15
_exptl_crystal_density_diffrn    2.298
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003375
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 934 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003376
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 934 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              492
_journal_page_last               497
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al Be Cl Na4 O12 Si4'
_chemical_name_mineral           Tugtupite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.71168
_cell_length_b                   8.71168
_cell_length_c                   8.9214
_cell_formula_units_Z            2
_cell_volume                     677.075
_database_code_amcsd             0003465
_diffrn_ambient_temperature      1207.15
_exptl_crystal_density_diffrn    2.294
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003376
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 982 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003377
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 982 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              492
_journal_page_last               497
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al Be Cl Na4 O12 Si4'
_chemical_name_mineral           Tugtupite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.71853
_cell_length_b                   8.71853
_cell_length_c                   8.9269
_cell_formula_units_Z            2
_cell_volume                     678.558
_database_code_amcsd             0003466
_diffrn_ambient_temperature      1255.15
_exptl_crystal_density_diffrn    2.289
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003377
Structure and crystallization behavior of the (Ba,Sr)HAsO4.H2O solid-solution in aqueous environments
Jimenez, A.; Prieto, M.; Salvado, M. A.; Garcia-Granda S; American Mineralogist 89 (2004) 601–609; doi:

data_9003378
_publ_section_title
;
 Structure and crystallization behavior of the (Ba,Sr)HAsO4.H2O
 solid-solution in aqueous environments
;
_journal_name_full               'American Mineralogist'
_journal_page_first              601
_journal_page_last               609
_journal_volume                  89
_journal_year                    2004
_chemical_formula_structural     SrHAsO4.H2O
_chemical_formula_sum            'As H3 O5 Sr'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.4361
_cell_length_b                   8.4808
_cell_length_c                   14.348
_cell_volume                     904.843
_database_code_amcsd             0003467
_exptl_crystal_density_diffrn    3.605
_cod_original_formula_sum        'Sr As O5 H3'
_cod_database_code               9003378
_amcsd_formula_title             SrHAsO4.H2O
Structure and crystallization behavior of the (Ba,Sr)HAsO4.H2O solid-solution in aqueous environments
Jimenez, A.; Prieto, M.; Salvado, M. A.; Garcia-Granda S; American Mineralogist 89 (2004) 601–609; doi:

data_9003379
_publ_section_title
;
 Structure and crystallization behavior of the (Ba,Sr)HAsO4.H2O
 solid-solution in aqueous environments
;
_journal_name_full               'American Mineralogist'
_journal_page_first              601
_journal_page_last               609
_journal_volume                  89
_journal_year                    2004
_chemical_formula_structural     (Sr.89Ba.11)HAsO4.H2O
_chemical_formula_sum            'As Ba0.11 H3 O5 Sr0.89'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.443
_cell_length_b                   8.477
_cell_length_c                   14.38
_cell_volume                     907.296
_database_code_amcsd             0003468
_exptl_crystal_density_diffrn    3.675
_cod_original_formula_sum        '(Sr.89 Ba.11) As O5 H3'
_cod_database_code               9003379
_amcsd_formula_title             (Sr.89Ba.11)HAsO4.H2O
Structure and crystallization behavior of the (Ba,Sr)HAsO4.H2O solid-solution in aqueous environments
Jimenez, A.; Prieto, M.; Salvado, M. A.; Garcia-Granda S; American Mineralogist 89 (2004) 601–609; doi:

data_9003380
_publ_section_title
;
 Structure and crystallization behavior of the (Ba,Sr)HAsO4.H2O
 solid-solution in aqueous environments
;
_journal_name_full               'American Mineralogist'
_journal_page_first              601
_journal_page_last               609
_journal_volume                  89
_journal_year                    2004
_chemical_formula_structural     BaHAsO4.H2O
_chemical_formula_sum            'As Ba H3 O5'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.7519
_cell_length_b                   8.759
_cell_length_c                   14.668
_cell_volume                     995.941
_database_code_amcsd             0003469
_exptl_crystal_density_diffrn    3.938
_cod_original_formula_sum        'Ba As O5 H3'
_cod_database_code               9003380
_amcsd_formula_title             BaHAsO4.H2O
The crystal structure of painite CaZrB[Al9O18] revisited
Armbruster, T.; Dobelin, N.; Peretti, A.; Gunther, D.; Reusser, E.; Grobety, B.; American Mineralogist 89 (2004) 610–613; doi:

data_9003381
_publ_section_title
;
 The crystal structure of painite CaZrB[Al9O18] revisited
;
_journal_name_full               'American Mineralogist'
_journal_page_first              610
_journal_page_last               613
_journal_volume                  89
_journal_year                    2004
_chemical_compound_source        Mogok
_chemical_formula_sum
'Al8.82 B Ca0.77 Cr0.03 Hf0.01 Na0.19 O18 Ti0.18 V0.01 Zr0.94'
_chemical_name_mineral           Painite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.724
_cell_length_b                   8.724
_cell_length_c                   8.464
_cell_formula_units_Z            2
_cell_volume                     557.876
_database_code_amcsd             0003470
_exptl_crystal_density_diffrn    3.990
_cod_original_formula_sum
'Ca.77 Na.19 Zr.94 Hf.01 V.01 Cr.03 B (Al8.82 Ti.18) O18'
_cod_database_code               9003381
Model pyroxenes II: Structural variation as a function of tetrahedral rotation model with O3-O3-O3 angle = 240 and model oxygen radius = 1 Note: Atoms Mg, Si, and O are assigned to atomic positions for convenience
Thompson, R. M.; Downs, R. T.; American Mineralogist 89 (2004) 614–628; doi:10.2138/am-2004-0416

data_9003382
_publ_section_title
;Model pyroxenes II: Structural variation as a function of tetrahedral
 rotation model with O3-O3-O3 angle = 240 and model oxygen radius = 1 Note:
 Atoms Mg, Si, and O are assigned to atomic positions for convenience
;
_journal_issue                   4
_journal_name_full               'American Mineralogist'
_journal_page_first              614
_journal_page_last               628
_journal_paper_doi               10.2138/am-2004-0416
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_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                 117.9
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.394
_cell_length_b                   6
_cell_length_c                   3.464
_cell_volume                     135.814
_database_code_amcsd             0003471
_exptl_crystal_density_diffrn    9.819
_cod_original_formula_sum        'Mg Si O3'
_cod_structure_determination_method theoretical
_cod_database_code               9003382
Model pyroxenes II: Structural variation as a function of tetrahedral rotation model with O3-O3-O3 angle = 220 and model oxygen radius = 1 Note: Atoms Mg, Si, and O are assigned to atomic positions for convenience
Thompson, R. M.; Downs, R. T.; American Mineralogist 89 (2004) 614–628; doi:10.2138/am-2004-0416

data_9003383
_publ_section_title
;Model pyroxenes II: Structural variation as a function of tetrahedral
 rotation model with O3-O3-O3 angle = 220 and model oxygen radius = 1 Note:
 Atoms Mg, Si, and O are assigned to atomic positions for convenience
;
_journal_issue                   4
_journal_name_full               'American Mineralogist'
_journal_page_first              614
_journal_page_last               628
_journal_paper_doi               10.2138/am-2004-0416
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_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                 115.8
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.565
_cell_length_b                   6.510
_cell_length_c                   3.759
_cell_volume                     166.670
_database_code_amcsd             0003472
_exptl_crystal_density_diffrn    8.001
_cod_original_formula_sum        'Mg Si O3'
_cod_structure_determination_method theoretical
_cod_database_code               9003383
Model pyroxenes II: Structural variation as a function of tetrahedral rotation model with O3-O3-O3 angle = 200 and model oxygen radius = 1 Note: Atoms Mg, Si, and O are assigned to atomic positions for convenience
Thompson, R. M.; Downs, R. T.; American Mineralogist 89 (2004) 614–628; doi:10.2138/am-2004-0416

data_9003384
_publ_section_title
;Model pyroxenes II: Structural variation as a function of tetrahedral
 rotation model with O3-O3-O3 angle = 200 and model oxygen radius = 1 Note:
 Atoms Mg, Si, and O are assigned to atomic positions for convenience
;
_journal_issue                   4
_journal_name_full               'American Mineralogist'
_journal_page_first              614
_journal_page_last               628
_journal_paper_doi               10.2138/am-2004-0416
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_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                 113.4
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.608
_cell_length_b                   6.823
_cell_length_c                   3.939
_cell_volume                     187.654
_database_code_amcsd             0003473
_exptl_crystal_density_diffrn    7.107
_cod_original_formula_sum        'Mg Si O3'
_cod_structure_determination_method theoretical
_cod_database_code               9003384
Model pyroxenes II: Structural variation as a function of tetrahedral rotation model with O3-O3-O3 angle = 180 and model oxygen radius = 1 Note: Atoms Mg, Si, and O are assigned to atomic positions for convenience
Thompson, R. M.; Downs, R. T.; American Mineralogist 89 (2004) 614–628; doi:10.2138/am-2004-0416

data_9003385
_publ_section_title
;Model pyroxenes II: Structural variation as a function of tetrahedral
 rotation model with O3-O3-O3 angle = 180 and model oxygen radius = 1 Note:
 Atoms Mg, Si, and O are assigned to atomic positions for convenience
;
_journal_issue                   4
_journal_name_full               'American Mineralogist'
_journal_page_first              614
_journal_page_last               628
_journal_paper_doi               10.2138/am-2004-0416
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_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                 110.8
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.526
_cell_length_b                   6.928
_cell_length_c                   4
_cell_volume                     194.968
_database_code_amcsd             0003474
_exptl_crystal_density_diffrn    6.840
_cod_original_formula_sum        'Mg Si O3'
_cod_structure_determination_method theoretical
_cod_database_code               9003385
Model pyroxenes II: Structural variation as a function of tetrahedral rotation model with O3-O3-O3 angle = 160 and model oxygen radius = 1 Note: Atoms Mg, Si, and O are assigned to atomic positions for convenience
Thompson, R. M.; Downs, R. T.; American Mineralogist 89 (2004) 614–628; doi:10.2138/am-2004-0416

data_9003386
_publ_section_title
;Model pyroxenes II: Structural variation as a function of tetrahedral
 rotation model with O3-O3-O3 angle = 160 and model oxygen radius = 1 Note:
 Atoms Mg, Si, and O are assigned to atomic positions for convenience
;
_journal_issue                   4
_journal_name_full               'American Mineralogist'
_journal_page_first              614
_journal_page_last               628
_journal_paper_doi               10.2138/am-2004-0416
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_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                 107.7
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.326
_cell_length_b                   6.823
_cell_length_c                   3.939
_cell_volume                     187.572
_database_code_amcsd             0003475
_exptl_crystal_density_diffrn    7.110
_cod_original_formula_sum        'Mg Si O3'
_cod_structure_determination_method theoretical
_cod_database_code               9003386
Model pyroxenes II: Structural variation as a function of tetrahedral rotation model with O3-O3-O3 angle = 140 and model oxygen radius = 1 Note: Atoms Mg, Si, and O are assigned to atomic positions for convenience
Thompson, R. M.; Downs, R. T.; American Mineralogist 89 (2004) 614–628; doi:10.2138/am-2004-0416

data_9003387
_publ_section_title
;Model pyroxenes II: Structural variation as a function of tetrahedral
 rotation model with O3-O3-O3 angle = 140 and model oxygen radius = 1 Note:
 Atoms Mg, Si, and O are assigned to atomic positions for convenience
;
_journal_issue                   4
_journal_name_full               'American Mineralogist'
_journal_page_first              614
_journal_page_last               628
_journal_paper_doi               10.2138/am-2004-0416
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_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                 104.1
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.023
_cell_length_b                   6.510
_cell_length_c                   3.759
_cell_volume                     166.683
_database_code_amcsd             0003476
_exptl_crystal_density_diffrn    8.001
_cod_original_formula_sum        'Mg Si O3'
_cod_structure_determination_method theoretical
_cod_database_code               9003387