LMucko/crystallography-open-database huggingface dataset:
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: Single-crystal X-ray diffraction at 25 deg C and high temperature X-ray powder diffraction (25 C <= T <= 1000 C) Sample: bht140_2
Redhammer, G. J.; Tippelt, G.; Roth, G.; Amthauer, G.; American Mineralogist 89 (2004) 405–420; doi:

data_9003353
_publ_section_title
;
 Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
 Single-crystal X-ray diffraction at 25 deg C and high temperature
 X-ray powder diffraction (25 C <= T <= 1000 C)
 Sample: bht140_2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              405
_journal_page_last               420
_journal_volume                  89
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al1.346 Ca2 Fe0.654 O5'
_chemical_name_mineral           Brownmillerite
_space_group_IT_number           46
_symmetry_space_group_name_Hall  'I -2b 2'
_symmetry_space_group_name_H-M   'I 2 m b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.2991
_cell_length_b                   14.4434
_cell_length_c                   5.5099
_cell_volume                     421.711
_cell_formula_units_Z            4
_database_code_amcsd             0003442
_exptl_crystal_density_diffrn    3.670
_cod_original_formula_sum        'Ca2 (Fe.654 Al1.346) O5'
_cod_database_code               9003353
Peculiarity and defect structure of the natural and synthetic zeolite mordenite: A single-crystal X-ray study Sample: natural
Simoncic, P.; Armbruster, T.; American Mineralogist 89 (2004) 421–431; doi:

data_9003354
_publ_section_title
;Peculiarity and defect structure of the natural and synthetic zeolite
 mordenite: A single-crystal X-ray study Sample: natural
;
_journal_name_full               'American Mineralogist'
_journal_page_first              421
_journal_page_last               431
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum
'Al1.956 Ca0.466 H34 K0.24 Na0.69 O31.18 Si10.044'
_chemical_name_mineral           Mordenite
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.096
_cell_length_b                   20.473
_cell_length_c                   7.515
_cell_volume                     2784.153
_database_code_amcsd             0003443
_exptl_crystal_density_diffrn    2.176
_cod_original_formula_sum        'K.24 Ca.466 Na.69 Si10.044 Al1.956 O31.18 H34'
_cod_database_code               9003354
Peculiarity and defect structure of the natural and synthetic zeolite mordenite: A single-crystal X-ray study Sample: synthetic
Simoncic, P.; Armbruster, T.; American Mineralogist 89 (2004) 421–431; doi:

data_9003355
_publ_section_title
;Peculiarity and defect structure of the natural and synthetic zeolite
 mordenite: A single-crystal X-ray study Sample: synthetic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              421
_journal_page_last               431
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al1.5 H30 Na1.37 O28.86 Si10.5'
_chemical_name_mineral           Mordenite
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.131
_cell_length_b                   20.507
_cell_length_c                   7.5221
_cell_volume                     2796.810
_database_code_amcsd             0003444
_exptl_crystal_density_diffrn    2.040
_cod_original_formula_sum        'Na1.37 Si10.5 Al1.5 O28.86 H30'
_cod_database_code               9003355
Structural and chemical response to varying B content in zoned Fe-bearing olenite from Koralpe, Austria Sample: T1
Hughes, J. M.; Ertl, A.; Dyar, M. D.; Grew, E. S.; Wieden-beck M; Brandstatter, F.; American Mineralogist 89 (2004) 447–454; doi:

data_9003356
_publ_section_title
;Structural and chemical response to varying B content in zoned Fe-bearing
 olenite from Koralpe, Austria Sample: T1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              447
_journal_page_last               454
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al8.622 B3.648 H3 Na0.91 O31 Si5.352'
_chemical_name_mineral           Olenite
_space_group_IT_number           160
_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                   15.7537
_cell_length_b                   15.7537
_cell_length_c                   7.0707
_cell_volume                     1519.701
_exptl_crystal_density_diffrn    3.089
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na.91 Al8.622 Si5.352 B3.648 O31 H3'
_cod_database_code               9003356
Structural and chemical response to varying B content in zoned Fe-bearing olenite from Koralpe, Austria Sample: T2
Hughes, J. M.; Ertl, A.; Dyar, M. D.; Grew, E. S.; Wieden-beck M; Brandstatter, F.; American Mineralogist 89 (2004) 447–454; doi:

data_9003357
_publ_section_title
;Structural and chemical response to varying B content in zoned Fe-bearing
 olenite from Koralpe, Austria Sample: T2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              447
_journal_page_last               454
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al8.718 B3.57 H3 Na0.92 O31 Si5.43'
_chemical_name_mineral           Olenite
_space_group_IT_number           160
_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                   15.7713
_cell_length_b                   15.7713
_cell_length_c                   7.0760
_cell_volume                     1524.240
_exptl_crystal_density_diffrn    3.093
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na.92 Al8.718 Si5.43 B3.57 O31 H3'
_cod_database_code               9003357
Structural and chemical response to varying B content in zoned Fe-bearing olenite from Koralpe, Austria Sample: T3
Hughes, J. M.; Ertl, A.; Dyar, M. D.; Grew, E. S.; Wieden-beck M; Brandstatter, F.; American Mineralogist 89 (2004) 447–454; doi:

data_9003358
_publ_section_title
;Structural and chemical response to varying B content in zoned Fe-bearing
 olenite from Koralpe, Austria Sample: T3
;
_journal_name_full               'American Mineralogist'
_journal_page_first              447
_journal_page_last               454
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al8.904 B3.51 H3 Na0.94 O31 Si5.49'
_chemical_name_mineral           Olenite
_space_group_IT_number           160
_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                   15.7959
_cell_length_b                   15.7959
_cell_length_c                   7.0815
_cell_volume                     1530.187
_exptl_crystal_density_diffrn    3.103
_cod_original_cell_volume        1530.188
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na.94 Al8.904 Si5.49 B3.51 O31 H3'
_cod_database_code               9003358
Structural and chemical response to varying B content in zoned Fe-bearing olenite from Koralpe, Austria Sample: T4
Hughes, J. M.; Ertl, A.; Dyar, M. D.; Grew, E. S.; Wieden-beck M; Brandstatter, F.; American Mineralogist 89 (2004) 447–454; doi:

data_9003359
_publ_section_title
;Structural and chemical response to varying B content in zoned Fe-bearing
 olenite from Koralpe, Austria Sample: T4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              447
_journal_page_last               454
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al9 B3.378 H3 Na0.99 O31 Si5.622'
_chemical_name_mineral           Olenite
_space_group_IT_number           160
_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                   15.8472
_cell_length_b                   15.8472
_cell_length_c                   7.0988
_cell_volume                     1543.905
_exptl_crystal_density_diffrn    3.094
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na.99 Al9 Si5.622 B3.378 O31 H3'
_cod_database_code               9003359
Structural and chemical response to varying B content in zoned Fe-bearing olenite from Koralpe, Austria Sample: T5
Hughes, J. M.; Ertl, A.; Dyar, M. D.; Grew, E. S.; Wieden-beck M; Brandstatter, F.; American Mineralogist 89 (2004) 447–454; doi:

data_9003360
_publ_section_title
;Structural and chemical response to varying B content in zoned Fe-bearing
 olenite from Koralpe, Austria Sample: T5
;
_journal_name_full               'American Mineralogist'
_journal_page_first              447
_journal_page_last               454
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al9 B3.354 H6 Na0.9 O31 Si5.646'
_chemical_name_mineral           Olenite
_space_group_IT_number           160
_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                   15.9013
_cell_length_b                   15.9013
_cell_length_c                   7.1213
_cell_volume                     1559.392
_exptl_crystal_density_diffrn    3.068
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na.9 Al9 Si5.646 B3.354 O31 H6'
_cod_database_code               9003360
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 20 C, data from Hassan and Grundy (1991)
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003361
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 20 C, data from Hassan and Grundy (1991)
;
_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                   8.640
_cell_length_b                   8.640
_cell_length_c                   8.873
_cell_formula_units_Z            2
_cell_volume                     662.366
_database_code_amcsd             0003450
_diffrn_ambient_temperature      293.15
_exptl_crystal_density_diffrn    2.345
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003361
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 33 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003362
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 33 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                   8.62597
_cell_length_b                   8.62597
_cell_length_c                   8.8564
_cell_formula_units_Z            2
_cell_volume                     658.981
_database_code_amcsd             0003451
_diffrn_ambient_temperature      306.15
_exptl_crystal_density_diffrn    2.357
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003362
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 65 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003363
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 65 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                   8.62591
_cell_length_b                   8.62591
_cell_length_c                   8.8562
_cell_formula_units_Z            2
_cell_volume                     658.957
_database_code_amcsd             0003452
_diffrn_ambient_temperature      338.15
_exptl_crystal_density_diffrn    2.357
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003363
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 113 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003364
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 113 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                   8.63144
_cell_length_b                   8.63144
_cell_length_c                   8.8598
_cell_formula_units_Z            2
_cell_volume                     660.071
_database_code_amcsd             0003453
_diffrn_ambient_temperature      386.15
_exptl_crystal_density_diffrn    2.353
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003364
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 210 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003365
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 210 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                   8.63812
_cell_length_b                   8.63812
_cell_length_c                   8.8644
_cell_formula_units_Z            2
_cell_volume                     661.436
_database_code_amcsd             0003454
_diffrn_ambient_temperature      483.15
_exptl_crystal_density_diffrn    2.349
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003365
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 306 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003366
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 306 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                   8.64804
_cell_length_b                   8.64804
_cell_length_c                   8.8715
_cell_formula_units_Z            2
_cell_volume                     663.487
_database_code_amcsd             0003455
_diffrn_ambient_temperature      579.15
_exptl_crystal_density_diffrn    2.341
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003366
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 419 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003367
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 419 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                   8.65669
_cell_length_b                   8.65669
_cell_length_c                   8.8778
_cell_formula_units_Z            2
_cell_volume                     665.287
_database_code_amcsd             0003456
_diffrn_ambient_temperature      692.15
_exptl_crystal_density_diffrn    2.335
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003367
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 516 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003368
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 516 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                   8.66710
_cell_length_b                   8.66710
_cell_length_c                   8.8857
_cell_formula_units_Z            2
_cell_volume                     667.482
_database_code_amcsd             0003457
_diffrn_ambient_temperature      789.15
_exptl_crystal_density_diffrn    2.327
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003368
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 596 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003369
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 596 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                   8.67339
_cell_length_b                   8.67339
_cell_length_c                   8.8904
_cell_formula_units_Z            2
_cell_volume                     668.804
_database_code_amcsd             0003458
_diffrn_ambient_temperature      869.15
_exptl_crystal_density_diffrn    2.323
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003369
Tugtupite: High-temperature structures obtained from in situ synchrotron diffraction and Rietveld refinements T = 644 C
Antao, S. M.; Hassan, I.; Parise, J. B.; American Mineralogist 89 (2004) 492–497; doi:

data_9003370
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 644 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                   8.67908
_cell_length_b                   8.67908
_cell_length_c                   8.8950
_cell_formula_units_Z            2
_cell_volume                     670.029
_database_code_amcsd             0003459
_diffrn_ambient_temperature      917.15
_exptl_crystal_density_diffrn    2.318
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003370