LMucko/crystallography-open-database huggingface dataset:
The real structure of tobermorite 11Å: normal and anomalous forms, OD character and polytypic modifications Note: sample MD02
Merlino, S.; Bonaccorsi, E.; Armbruster, T.; European Journal of Mineralogy 13 (2001) 577–590; doi:10.1127/0935-1221/2001/0013-0577

data_9005498
_publ_section_title
;
 The real structure of tobermorite 11\%A: normal and anomalous forms,
 OD character and polytypic modifications
 Note: sample MD02
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              577
_journal_page_last               590
_journal_paper_doi               10.1127/0935-1221/2001/0013-0577
_journal_volume                  13
_journal_year                    2001
_chemical_compound_source        'Locality: Wessels mine, South Africa'
_chemical_formula_sum            'Ca2 H5 O11 Si3'
_chemical_name_mineral           Tobermorite
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'B -2'
_symmetry_space_group_name_H-M   'B 1 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                123.25(1)
_cell_formula_units_Z            4
_cell_length_a                   6.735(2)
_cell_length_b                   7.385(1)
_cell_length_c                   22.487(4)
_cell_volume                     935.351
_database_code_amcsd             0006885
_exptl_crystal_density_diffrn    2.453
_refine_ls_R_factor_gt           0.051
_cod_original_formula_sum        'Ca2 Si3 O11 H5'
_cod_database_code               9005498
The real structure of tobermorite 11Å: normal and anomalous forms, OD character and polytypic modifications Note: sample MDO2
Merlino, S.; Bonaccorsi, E.; Armbruster, T.; European Journal of Mineralogy 13 (2001) 577–590; doi:10.1127/0935-1221/2001/0013-0577

data_9005499
_publ_section_title
;
 The real structure of tobermorite 11\%A: normal and anomalous forms,
 OD character and polytypic modifications
 Note: sample MDO2
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              577
_journal_page_last               590
_journal_paper_doi               10.1127/0935-1221/2001/0013-0577
_journal_volume                  13
_journal_year                    2001
_chemical_compound_source        'Locality: Ba\<scenov, Urals, Russia'
_chemical_formula_sum            'Ca2.25 H7 O11 Si3'
_chemical_name_mineral           Tobermorite
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'B -2'
_symmetry_space_group_name_H-M   'B 1 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                123.18(1)
_cell_formula_units_Z            4
_cell_length_a                   6.732(2)
_cell_length_b                   7.369(1)
_cell_length_c                   22.680(4)
_cell_volume                     941.668
_database_code_amcsd             0006886
_diffrn_radiation_probe          x-ray
_diffrn_source                   'conventional X-ray source'
_exptl_crystal_density_diffrn    2.522
_refine_ls_R_factor_gt           0.089
_cod_original_formula_sum        'Ca2.25 Si3 O11 H7'
_cod_database_code               9005499
The real structure of tobermorite 11Å: normal and anomalous forms, OD character and polytypic modifications Note: sample MDO2
Merlino, S.; Bonaccorsi, E.; Armbruster, T.; European Journal of Mineralogy 13 (2001) 577–590; doi:10.1127/0935-1221/2001/0013-0577

data_9005500
_publ_section_title
;
 The real structure of tobermorite 11\%A: normal and anomalous forms,
 OD character and polytypic modifications
 Note: sample MDO2
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              577
_journal_page_last               590
_journal_paper_doi               10.1127/0935-1221/2001/0013-0577
_journal_volume                  13
_journal_year                    2001
_chemical_compound_source        'Locality: Ba\<scenov, Urals, Russia'
_chemical_formula_sum            'Ca2.25 H7 O11 Si3'
_chemical_name_mineral           Tobermorite
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'B -2'
_symmetry_space_group_name_H-M   'B 1 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                123.18(1)
_cell_formula_units_Z            4
_cell_length_a                   6.732(2)
_cell_length_b                   7.369(1)
_cell_length_c                   22.680(4)
_cell_volume                     941.668
_database_code_amcsd             0006887
_diffrn_radiation_probe          x-ray
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    2.522
_refine_ls_R_factor_gt           0.110
_cod_original_formula_sum        'Ca2.25 Si3 O11 H7'
_cod_database_code               9005500
Infrared band assignment and structural refinement of Al-Si, Al-Ge, and Ga-Ge mullites Sample: Al-Si single-crystal
Voll, D.; Lengauer, C.; Beran, A.; Schneider, H.; European Journal of Mineralogy 13 (2001) 591–604; doi:10.1127/0935-1221/2001/0013-0591

data_9005501
_publ_section_title
;
 Infrared band assignment and structural refinement of
 Al-Si, Al-Ge, and Ga-Ge mullites
 Sample: Al-Si single-crystal
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              591
_journal_page_last               604
_journal_paper_doi               10.1127/0935-1221/2001/0013-0591
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Al2.41 O4.793 Si0.59'
_chemical_name_mineral           Mullite
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5817
_cell_length_b                   7.6813
_cell_length_c                   2.8865
_cell_volume                     168.102
_database_code_amcsd             0006888
_exptl_crystal_density_diffrn    3.127
_cod_original_formula_sum        'Al2.41 Si.59 O4.793'
_cod_database_code               9005501
Infrared band assignment and structural refinement of Al-Si, Al-Ge, and Ga-Ge mullites Sample: Al-Si powder data
Voll, D.; Lengauer, C.; Beran, A.; Schneider, H.; European Journal of Mineralogy 13 (2001) 591–604; doi:10.1127/0935-1221/2001/0013-0591

data_9005502
_publ_section_title
;
 Infrared band assignment and structural refinement of
 Al-Si, Al-Ge, and Ga-Ge mullites
 Sample: Al-Si powder data
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              591
_journal_page_last               604
_journal_paper_doi               10.1127/0935-1221/2001/0013-0591
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Al2.34 O4.83 Si0.66'
_chemical_name_mineral           Mullite
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5655
_cell_length_b                   7.6883
_cell_length_c                   2.8851
_cell_volume                     167.814
_database_code_amcsd             0006889
_exptl_crystal_density_diffrn    3.146
_cod_original_formula_sum        'Al2.34 Si.66 O4.83'
_cod_database_code               9005502
Infrared band assignment and structural refinement of Al-Si, Al-Ge, and Ga-Ge mullites Sample: Al-Ge powder data
Voll, D.; Lengauer, C.; Beran, A.; Schneider, H.; European Journal of Mineralogy 13 (2001) 591–604; doi:10.1127/0935-1221/2001/0013-0591

data_9005503
_publ_section_title
;
 Infrared band assignment and structural refinement of
 Al-Si, Al-Ge, and Ga-Ge mullites
 Sample: Al-Ge powder data
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              591
_journal_page_last               604
_journal_paper_doi               10.1127/0935-1221/2001/0013-0591
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Al2.36 Ge0.64 O4.82'
_chemical_name_mineral           Mullite
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6530
_cell_length_b                   7.7779
_cell_length_c                   2.9252
_cell_volume                     174.120
_database_code_amcsd             0006890
_exptl_crystal_density_diffrn    3.572
_cod_original_formula_sum        'Al2.36 Ge.64 O4.82'
_cod_database_code               9005503
Infrared band assignment and structural refinement of Al-Si, Al-Ge, and Ga-Ge mullites Sample: Ga-Ge powder data
Voll, D.; Lengauer, C.; Beran, A.; Schneider, H.; European Journal of Mineralogy 13 (2001) 591–604; doi:10.1127/0935-1221/2001/0013-0591

data_9005504
_publ_section_title
;
 Infrared band assignment and structural refinement of
 Al-Si, Al-Ge, and Ga-Ge mullites
 Sample: Ga-Ge powder data
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              591
_journal_page_last               604
_journal_paper_doi               10.1127/0935-1221/2001/0013-0591
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Ga2.31 Ge0.69 O4.84'
_chemical_name_mineral           Mullite
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8674
_cell_length_b                   8.0305
_cell_length_c                   3.0148
_cell_volume                     190.473
_database_code_amcsd             0006891
_exptl_crystal_density_diffrn    5.032
_cod_original_formula_sum        'Ga2.31 Ge.69 O4.84'
_cod_database_code               9005504
Crystal chemistry of kimzeyite from Anguillara, Mts. Sabatini, Italy Sample: AD collected with a point detector
Schingaro, E.; Scordari, F.; Capitanio, F.; Parodi, G.; Smith, D. C.; Mottana, A.; European Journal of Mineralogy 13 (2001) 749–759; doi:10.1127/0935-1221/2001/0013-0749

data_9005505
_publ_section_title
;
 Crystal chemistry of kimzeyite from Anguillara, Mts. Sabatini, Italy
 Sample: AD collected with a point detector
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              749
_journal_page_last               759
_journal_paper_doi               10.1127/0935-1221/2001/0013-0749
_journal_volume                  13
_journal_year                    2001
_chemical_compound_source        'Anguillara, Mts. Sabatini, Italy'
_chemical_formula_sum
'Al0.81 Ba0.03 Ca2.97 Fe0.92 Mg0.11 O12 Si1.35 Ti0.68 Zr1.12'
_chemical_name_mineral           Kimzeyite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.397
_cell_length_b                   12.397
_cell_length_c                   12.397
_cell_volume                     1905.240
_database_code_amcsd             0006892
_exptl_crystal_density_diffrn    3.930
_cod_original_cell_volume        1905.241
_cod_original_formula_sum
'(Ca2.97 Ba.03) Mg.11 Zr1.12 Ti.68 Fe.92 Si1.35 Al.81 O12'
_cod_database_code               9005505
Crystal chemistry of kimzeyite from Anguillara, Mts. Sabatini, Italy Sample: CD collected with an area detector
Schingaro, E.; Scordari, F.; Capitanio, F.; Parodi, G.; Smith, D. C.; Mottana, A.; European Journal of Mineralogy 13 (2001) 749–759; doi:10.1127/0935-1221/2001/0013-0749

data_9005506
_publ_section_title
;
 Crystal chemistry of kimzeyite from Anguillara, Mts. Sabatini, Italy
 Sample: CD collected with an area detector
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              749
_journal_page_last               759
_journal_paper_doi               10.1127/0935-1221/2001/0013-0749
_journal_volume                  13
_journal_year                    2001
_chemical_compound_source        'Anguillara, Mts. Sabatini, Italy'
_chemical_formula_sum
'Al0.81 Ba0.03 Ca2.97 Fe0.92 Mg0.11 O12 Si1.35 Ti0.68 Zr1.12'
_chemical_name_mineral           Kimzeyite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.397
_cell_length_b                   12.397
_cell_length_c                   12.397
_cell_volume                     1905.240
_database_code_amcsd             0006893
_exptl_crystal_density_diffrn    3.930
_cod_original_cell_volume        1905.241
_cod_original_formula_sum
'(Ca2.97 Ba.03) Mg.11 Zr1.12 Ti.68 Fe.92 Si1.35 Al.81 O12'
_cod_database_code               9005506
The crystal structure of trimounsite-(Y), (Y,REE)2Ti2SiO9: an unusual TiO6-based titanate chain
Kolitsch, U.; European Journal of Mineralogy 13 (2001) 761–768; doi:10.1127/0935-1221/2001/0013-0761

data_9005507
_publ_section_title
;
 The crystal structure of trimounsite-(Y), (Y,REE)2Ti2SiO9:
 an unusual TiO6-based titanate chain
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              761
_journal_page_last               768
_journal_paper_doi               10.1127/0935-1221/2001/0013-0761
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Er0.466 O9 Si Ti2 Y1.534'
_chemical_name_mineral           Trimounsite-(Y)
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.69
_cell_angle_gamma                90
_cell_length_a                   12.293
_cell_length_b                   11.124
_cell_length_c                   4.8610
_cell_formula_units_Z            4
_cell_volume                     661.454
_database_code_amcsd             0006894
_exptl_crystal_density_diffrn    4.842
_cod_original_formula_sum        '(Y1.534 Er.466) Ti2 Si O9'
_cod_database_code               9005507
Ekatite, (Fe3+,Fe2+,Zn)12(OH)6[AsO3]6[AsO3,HOSiO3]2, a new mineral from Tsumeb, Namibia, and its crystal structure
Keller, P.; European Journal of Mineralogy 13 (2001) 769–777; doi:10.1127/0935-1221/2001/0013-0769

data_9005508
_publ_section_title
;
 Ekatite, (Fe3+,Fe2+,Zn)12(OH)6[AsO3]6[AsO3,HOSiO3]2, a new mineral
 from Tsumeb, Namibia, and its crystal structure
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              769
_journal_page_last               777
_journal_paper_doi               10.1127/0935-1221/2001/0013-0769
_journal_volume                  13
_journal_year                    2001
_chemical_compound_source        'Tsumeb, Namibia'
_chemical_formula_sum            'As2.268 Fe5.07 H9.492 O15.246 Si0.246 Zn0.9'
_chemical_name_mineral           Ekatite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.773
_cell_length_b                   12.773
_cell_length_c                   5.051
_cell_volume                     713.664
_database_code_amcsd             0006895
_exptl_crystal_density_diffrn    3.594
_cod_original_formula_sum        'Fe5.07 Zn.9 As2.268 Si.246 O15.246 H9.492'
_cod_database_code               9005508
Natural SnGeS3 from Radvanice near Trutnov (Czech Republic): its description, crystal structure refinement and solid solution with PbGeS3
Sejkora, J.; Berlepsch, P.; Makovicky, E.; Balic-Zunic T; European Journal of Mineralogy 13 (2001) 791–800; doi:10.1127/0935-1221/2001/0013-0791

data_9005509
_publ_section_title
;
 Natural SnGeS3 from Radvanice near Trutnov (Czech Republic):
 its description, crystal structure refinement and solid solution with PbGeS3
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              791
_journal_page_last               800
_journal_paper_doi               10.1127/0935-1221/2001/0013-0791
_journal_volume                  13
_journal_year                    2001
_chemical_compound_source        'Radvanice near Trutnov, Czech Republic'
_chemical_formula_sum            'Ge S3 Sn'
_chemical_name_mineral           SnGeS3
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.34
_cell_angle_gamma                90
_cell_length_a                   7.2704
_cell_length_b                   10.197
_cell_length_c                   6.8463
_cell_formula_units_Z            4
_cell_volume                     489.476
_database_code_amcsd             0006896
_exptl_crystal_density_diffrn    3.902
_cod_original_formula_sum        'Sn Ge S3'
_cod_database_code               9005509
Crystal chemistry of lead oxide chlorides. I. Crystal structures of synthetic mendipite, Pb3O2Cl2, and synthetic damaraite, Pb3O2(OH)Cl
Krivovichev, S. V.; Burns, P. C.; European Journal of Mineralogy 13 (2001) 801–809; doi:10.1127/0935-1221/2001/0013-0801

data_9005510
_publ_section_title
;
 Crystal chemistry of lead oxide chlorides. I. Crystal structures of
 synthetic mendipite, Pb3O2Cl2, and synthetic damaraite, Pb3O2(OH)Cl
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              801
_journal_page_last               809
_journal_paper_doi               10.1127/0935-1221/2001/0013-0801
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Cl2 O2 Pb3'
_chemical_name_mineral           Mendipite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.879
_cell_length_b                   5.808
_cell_length_c                   9.505
_cell_formula_units_Z            4
_cell_volume                     655.781
_database_code_amcsd             0006898
_exptl_crystal_density_diffrn    7.338
_cod_original_formula_sum        'Pb3 O2 Cl2'
_cod_database_code               9005510
Crystal chemistry of lead oxide chlorides. I. Crystal structures of synthetic mendipite, Pb3O2Cl2, and synthetic damaraite, Pb3O2(OH)Cl
Krivovichev, S. V.; Burns, P. C.; European Journal of Mineralogy 13 (2001) 801–809; doi:10.1127/0935-1221/2001/0013-0801

data_9005511
_publ_section_title
;
 Crystal chemistry of lead oxide chlorides. I. Crystal structures of
 synthetic mendipite, Pb3O2Cl2, and synthetic damaraite, Pb3O2(OH)Cl
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              801
_journal_page_last               809
_journal_paper_doi               10.1127/0935-1221/2001/0013-0801
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Cl H O3 Pb3'
_chemical_name_mineral           Damaraite
_space_group_IT_number           26
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8052
_cell_length_b                   6.9025
_cell_length_c                   15.141
_cell_volume                     606.706
_database_code_amcsd             0006899
_exptl_crystal_density_diffrn    7.730
_cod_original_formula_sum        'Pb3 O3 Cl H'
_cod_database_code               9005511
The crystal structure of synthetic TlAlSi3O8: Influence of the inert-pair effect of thallium on the feldspar structure
Kyono, A.; Kimata, M.; European Journal of Mineralogy 13 (2001) 849–856; doi:10.1127/0935-1221/2001/0013/0849

data_9005512
_publ_section_title
;
 The crystal structure of synthetic TlAlSi3O8: Influence of the
 inert-pair effect of thallium on the feldspar structure
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              849
_journal_page_last               856
_journal_paper_doi               10.1127/0935-1221/2001/0013/0849
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Al O8 Si3 Tl'
_chemical_name_mineral           TlAlSi3O8
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.88
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.882
_cell_length_b                   13.048
_cell_length_c                   7.202
_cell_volume                     744.476
_database_code_amcsd             0006900
_exptl_crystal_density_diffrn    3.958
_cod_original_formula_sum        'Tl (Al Si3) O8'
_cod_database_code               9005512
_amcsd_formula_title             TlAlSi3O8
Crystal-chemical reasons for the immiscibility of periclase and wustite under lithospheric P,T conditions Sample: Per.synt
Boiocchi, M.; Caucia, F.; Merli, M.; Prella, D.; Ungaretti, L.; European Journal of Mineralogy 13 (2001) 871–881; doi:10.1127/0935-1221/2001/0013/0871

data_9005513
_publ_section_title
;
 Crystal-chemical reasons for the immiscibility of periclase and wustite
 under lithospheric P,T conditions
 Sample: Per.synt
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              871
_journal_page_last               881
_journal_paper_doi               10.1127/0935-1221/2001/0013/0871
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Mg O'
_chemical_name_mineral           Periclase
_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                   4.2113
_cell_length_b                   4.2113
_cell_length_c                   4.2113
_cell_formula_units_Z            4
_cell_volume                     74.688
_database_code_amcsd             0006901
_exptl_crystal_density_diffrn    3.584
_cod_database_code               9005513