LMucko/crystallography-open-database huggingface dataset:
Protonation in germanium equivalents of ringwoodite, anhydrous phase B, and superhydrous phase B Note: superhydrous phase B Ge-ringwoodite Note: published bond lengths could not be reproduced
Thomas, S. M.; Muller, M. K.; Kahlenberg, V.; Thomas, R.; Rhede, D.; Wirth, R.; Wunder, B.; American Mineralogist 93 (2008) 1282–1294; doi:10.2138/am.2008.2739

data_9010488
_publ_section_title
;
 Protonation in germanium equivalents of ringwoodite, anhydrous phase B,
 and superhydrous phase B
 Note: superhydrous phase B Ge-ringwoodite
 Note: published bond lengths could not be reproduced
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1282
_journal_page_last               1294
_journal_paper_doi               10.2138/am.2008.2739
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_structural     Mg10Ge3O14[OH]4
_chemical_formula_sum            'Ge3 H4 Mg10 O18'
_space_group_IT_number           34
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.202
_cell_length_b                   5.1676
_cell_length_c                   8.8756
_cell_formula_units_Z            2
_cell_volume                     651.383
_database_code_amcsd             0004621
_exptl_crystal_density_diffrn    3.839
_cod_original_formula_sum        'Mg10 Ge3 O18 H4'
_cod_database_code               9010488
_amcsd_formula_title             Mg10Ge3O14[OH]4
The crystal chemistry of whitlockite and merrillite and the dehydrogenation of whitlockite to merrillite Locality: Palermo Mine, North Groton, Grafton County, New Hampshire
Hughes, J. M.; Jolliff, B. L.; Rakovan, J.; American Mineralogist 93 (2008) 1300–1305; doi:10.2138/am.2008.2683

data_9010489
_publ_section_title
;The crystal chemistry of whitlockite and merrillite and the dehydrogenation
 of whitlockite to merrillite Locality: Palermo Mine, North Groton, Grafton
 County, New Hampshire
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1300
_journal_page_last               1305
_journal_paper_doi               10.2138/am.2008.2683
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source
'Palermo Mine, North Groton, Grafton County, New Hampshire'
_chemical_formula_sum            'Ca9.181 Fe0.429 H0.693 Mg0.571 O28 P7'
_chemical_name_mineral           Whitlockite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.3612
_cell_length_b                   10.3612
_cell_length_c                   37.096
_cell_volume                     3448.878
_database_code_amcsd             0004622
_exptl_crystal_density_diffrn    3.095
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        '(Mg.571 Fe.429) Ca9.181 P7 O28 H.693'
_cod_database_code               9010489
The crystal chemistry of whitlockite and merrillite and the dehydrogenation of whitlockite to merrillite Locality: Tip Top Pegmatite, Custer County, South Dakota
Hughes, J. M.; Jolliff, B. L.; Rakovan, J.; American Mineralogist 93 (2008) 1300–1305; doi:10.2138/am.2008.2683

data_9010490
_publ_section_title
;
 The crystal chemistry of whitlockite and merrillite and the
 dehydrogenation of whitlockite to merrillite
 Locality: Tip Top Pegmatite, Custer County, South Dakota
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1300
_journal_page_last               1305
_journal_paper_doi               10.2138/am.2008.2683
_journal_volume                  93
_journal_year                    2008
_chemical_formula_sum            'Ca9.061 Fe0.014 H0.89 Mg0.986 O28 P7'
_chemical_name_mineral           Whitlockite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.3477
_cell_length_b                   10.3477
_cell_length_c                   37.077
_cell_formula_units_Z            6
_cell_volume                     3438.135
_exptl_crystal_density_diffrn    3.053
_cod_original_cell_volume        3438.134
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9.061 (Mg.986 Fe.014) P7 O28 H.89'
_cod_database_code               9010490
_database_code_amcsd 0004623
The crystal chemistry of whitlockite and merrillite and the dehydrogenation of whitlockite to merrillite Locality: synthetic Note: Standard temperature and pressure
Hughes, J. M.; Jolliff, B. L.; Rakovan, J.; American Mineralogist 93 (2008) 1300–1305; doi:10.2138/am.2008.2683

data_9010491
_publ_section_title
;
 The crystal chemistry of whitlockite and merrillite and the
 dehydrogenation of whitlockite to merrillite
 Locality: synthetic
 Note: Standard temperature and pressure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1300
_journal_page_last               1305
_journal_paper_doi               10.2138/am.2008.2683
_journal_volume                  93
_journal_year                    2008
_chemical_formula_sum            'Ca9.06 Fe0.079 H0.87 Mg0.921 O28 P7'
_chemical_name_mineral           Whitlockite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.3571
_cell_length_b                   10.3571
_cell_length_c                   37.138
_cell_formula_units_Z            6
_cell_volume                     3450.051
_exptl_crystal_density_diffrn    3.048
_cod_original_cell_volume        3450.050
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9.06 (Mg.921 Fe.079) P7 O28 H.87'
_cod_database_code               9010491
_database_code_amcsd 0004624
The crystal chemistry of whitlockite and merrillite and the dehydrogenation of whitlockite to merrillite Note: Heated at 500 degrees C
Hughes, J. M.; Jolliff, B. L.; Rakovan, J.; American Mineralogist 93 (2008) 1300–1305; doi:10.2138/am.2008.2683

data_9010492
_publ_section_title
;
 The crystal chemistry of whitlockite and merrillite and the
 dehydrogenation of whitlockite to merrillite
 Note: Heated at 500 degrees C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1300
_journal_page_last               1305
_journal_paper_doi               10.2138/am.2008.2683
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca9.036 Fe0.084 H0.831 Mg0.916 O27.28 P7'
_chemical_name_mineral           Whitlockite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.3597
_cell_length_b                   10.3597
_cell_length_c                   37.161
_cell_volume                     3453.921
_database_code_amcsd             0004625
_exptl_crystal_density_diffrn    3.009
_exptl_crystal_thermal_history   'Heated at 500 degrees C'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9.036 (Mg.916 Fe.084) P7 O27.28 H.831'
_cod_database_code               9010492
The crystal chemistry of whitlockite and merrillite and the dehydrogenation of whitlockite to merrillite Note: Formed through dehydrogenation of synthetic whitlockite by heating at 1050 degrees C for 24 hours
Hughes, J. M.; Jolliff, B. L.; Rakovan, J.; American Mineralogist 93 (2008) 1300–1305; doi:10.2138/am.2008.2683

data_9010493
_publ_section_title
;
 The crystal chemistry of whitlockite and merrillite and the
 dehydrogenation of whitlockite to merrillite
 Note: Formed through dehydrogenation of synthetic whitlockite
 by heating at 1050 degrees C for 24 hours
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1300
_journal_page_last               1305
_journal_paper_doi               10.2138/am.2008.2683
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca9.443 Fe0.065 Mg0.935 O28 P6.964'
_chemical_name_mineral           Merrillite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.3499
_cell_length_b                   10.3499
_cell_length_c                   37.115
_cell_volume                     3443.122
_database_code_amcsd             0004626
_exptl_crystal_density_diffrn    3.092
_exptl_crystal_thermal_history   'heating at 1050 degrees C for 24 hours'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9.443 (Mg.935 Fe.065) P6.964 O28'
_cod_database_code               9010493
Thermal behavior and structural transformation in the chabazite-type zeolite willhendersonite, KCaAl3Si3O12*5H2O Note: Room temperature
Fischer, R. X.; Kahlenberg, V.; Lengauer, C. L.; Tillmanns, E.; American Mineralogist 93 (2008) 1317–1325; doi:10.2138/am.2008.2745

data_9010494
_publ_section_title
;
 Thermal behavior and structural transformation in the chabazite-type zeolite
 willhendersonite, KCaAl3Si3O12*5H2O
 Note: Room temperature
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1317
_journal_page_last               1325
_journal_paper_doi               10.2138/am.2008.2745
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Mayen, Eifel district, Germany'
_chemical_formula_sum            'Al3 Ca0.982 H14 K1.14 O17.11 Si3'
_chemical_name_mineral           Willhendersonite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.313
_cell_angle_beta                 92.761
_cell_angle_gamma                89.981
_cell_formula_units_Z            2
_cell_length_a                   9.248
_cell_length_b                   9.259
_cell_length_c                   9.533
_cell_volume                     814.671
_database_code_amcsd             0004627
_exptl_crystal_density_diffrn    2.189
_cod_original_cell_volume        814.672
_cod_original_formula_sum        'K1.14 Ca.982 Al3 Si3 O17.11 H14'
_cod_database_code               9010494
Thermal behavior and structural transformation in the chabazite-type zeolite willhendersonite, KCaAl3Si3O12*5H2O Note: T = 373K
Fischer, R. X.; Kahlenberg, V.; Lengauer, C. L.; Tillmanns, E.; American Mineralogist 93 (2008) 1317–1325; doi:10.2138/am.2008.2745

data_9010495
_publ_section_title
;
 Thermal behavior and structural transformation in the chabazite-type zeolite
 willhendersonite, KCaAl3Si3O12*5H2O
 Note: T = 373K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1317
_journal_page_last               1325
_journal_paper_doi               10.2138/am.2008.2745
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Mayen, Eifel district, Germany'
_chemical_formula_sum            'Al3 Ca0.987 H4.68 K1.537 O15.82 Si3'
_chemical_name_mineral           Willhendersonite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.550
_cell_angle_beta                 93.086
_cell_angle_gamma                90.519
_cell_formula_units_Z            2
_cell_length_a                   9.205
_cell_length_b                   9.231
_cell_length_c                   9.442
_cell_volume                     800.290
_database_code_amcsd             0004628
_diffrn_ambient_temperature      373
_exptl_crystal_density_diffrn    2.169
_cod_original_formula_sum        'K1.537 Ca.987 Al3 Si3 O15.82 H4.68'
_cod_database_code               9010495
Thermal behavior and structural transformation in the chabazite-type zeolite willhendersonite, KCaAl3Si3O12*5H2O Note: T = 423K
Fischer, R. X.; Kahlenberg, V.; Lengauer, C. L.; Tillmanns, E.; American Mineralogist 93 (2008) 1317–1325; doi:10.2138/am.2008.2745

data_9010496
_publ_section_title
;
 Thermal behavior and structural transformation in the chabazite-type zeolite
 willhendersonite, KCaAl3Si3O12*5H2O
 Note: T = 423K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1317
_journal_page_last               1325
_journal_paper_doi               10.2138/am.2008.2745
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Mayen, Eifel district, Germany'
_chemical_formula_sum            'Al6 Ca1.617 K1.842 O24 Si6'
_chemical_name_mineral           Willhendersonite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                91.48
_cell_angle_beta                 91.48
_cell_angle_gamma                91.48
_cell_length_a                   9.411
_cell_length_b                   9.411
_cell_length_c                   9.411
_cell_formula_units_Z            1
_cell_volume                     832.654
_database_code_amcsd             0004629
_diffrn_ambient_temperature      423
_exptl_crystal_density_diffrn    1.698
_cod_original_cell_volume        832.655
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'K1.842 Ca1.617 Al6 Si6 O24'
_cod_database_code               9010496
Crystal chemical and structural characterization of fibrous tremolite from Susa Valley, Italy, with comments on potential harmful effects on human health Locality: Condove, Susa Valley, Italy
Ballirano, P.; Andreozzi, G. B.; Belardi, G.; American Mineralogist 93 (2008) 1349–1355; doi:10.2138/am.2008.2869

data_9010497
_publ_section_title
;Crystal chemical and structural characterization of fibrous tremolite from
 Susa Valley, Italy, with comments on potential harmful effects on human
 health Locality: Condove, Susa Valley, Italy
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1349
_journal_page_last               1355
_journal_paper_doi               10.2138/am.2008.2869
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Condove, Susa Valley, Italy'
_chemical_formula_sum
'Al0.01 Ca1.94 Cl0.01 F0.03 Fe0.12 H1.96 K0.01 Mg4.85 Mn0.02 Na0.05 O23.96 Si8'
_chemical_name_mineral           Tremolite
_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                 104.732
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.84174
_cell_length_b                   18.05932
_cell_length_c                   5.27876
_cell_volume                     907.378
_database_code_amcsd             0004630
_exptl_crystal_density_diffrn    2.987
_cod_original_formula_sum
'(Ca1.94 K.01 Na.05) Al.01 Fe.12 Mg4.85 Mn.02 Si8 O23.96 F.03 Cl.01 H1.96'
_cod_database_code               9010497
Pressure-induced over-hydration and water ordering in gismondine: a synchrotron powder diffraction study Note: ambient pressure
Ori, S.; Quartieri, S.; Vezzalini, G.; Dmitriev, V.; American Mineralogist 93 (2008) 1393–1403; doi:10.2138/am.2008.2838

data_9010498
_publ_section_title
;
 Pressure-induced over-hydration and water ordering in gismondine:
 a synchrotron powder diffraction study
 Note: ambient pressure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1393
_journal_page_last               1403
_journal_paper_doi               10.2138/am.2008.2838
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Ballyclare, Ireland'
_chemical_formula_sum            'Al2 Ca H12.64 O12.77 Si2'
_chemical_name_mineral           Gismondine
_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                 92.409
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0155
_cell_length_b                   10.6051
_cell_length_c                   9.8277
_cell_volume                     1042.930
_database_code_amcsd             0004631
_exptl_crystal_density_diffrn    2.339
_cod_original_formula_sum        'Ca Al2 Si2 O12.77 H12.64'
_cod_database_code               9010498
Pressure-induced over-hydration and water ordering in gismondine: a synchrotron powder diffraction study Note: pressure = 1.6 GPa
Ori, S.; Quartieri, S.; Vezzalini, G.; Dmitriev, V.; American Mineralogist 93 (2008) 1393–1403; doi:10.2138/am.2008.2838

data_9010499
_publ_section_title
;
 Pressure-induced over-hydration and water ordering in gismondine:
 a synchrotron powder diffraction study
 Note: pressure = 1.6 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1393
_journal_page_last               1403
_journal_paper_doi               10.2138/am.2008.2838
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Ballyclare, Ireland'
_chemical_formula_sum            'Al2 Ca H12.64 O13 Si2'
_chemical_name_mineral           Gismondine
_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                 92.200
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8917
_cell_length_b                   10.5948
_cell_length_c                   9.7482
_cell_volume                     1020.864
_database_code_amcsd             0004632
_exptl_crystal_density_diffrn    2.414
_cod_original_formula_sum        'Ca Al2 Si2 O13 H12.64'
_cod_database_code               9010499
Pressure-induced over-hydration and water ordering in gismondine: a synchrotron powder diffraction study Note: pressure = 1.9 GPa
Ori, S.; Quartieri, S.; Vezzalini, G.; Dmitriev, V.; American Mineralogist 93 (2008) 1393–1403; doi:10.2138/am.2008.2838

data_9010500
_publ_section_title
;
 Pressure-induced over-hydration and water ordering in gismondine:
 a synchrotron powder diffraction study
 Note: pressure = 1.9 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1393
_journal_page_last               1403
_journal_paper_doi               10.2138/am.2008.2838
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Ballyclare, Ireland'
_chemical_formula_sum            'Al2 Ca H10 O13 Si2'
_chemical_name_mineral           Gismondine
_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                 91.225
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7975
_cell_length_b                   10.626
_cell_length_c                   9.6977
_cell_volume                     1009.380
_database_code_amcsd             0004633
_exptl_crystal_density_diffrn    2.410
_cod_original_formula_sum        'Ca Al2 Si2 O13 H10'
_cod_database_code               9010500
Pressure-induced over-hydration and water ordering in gismondine: a synchrotron powder diffraction study Note: pressure = 0 after decompression
Ori, S.; Quartieri, S.; Vezzalini, G.; Dmitriev, V.; American Mineralogist 93 (2008) 1393–1403; doi:10.2138/am.2008.2838

data_9010501
_publ_section_title
;
 Pressure-induced over-hydration and water ordering in gismondine:
 a synchrotron powder diffraction study
 Note: pressure = 0 after decompression
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1393
_journal_page_last               1403
_journal_paper_doi               10.2138/am.2008.2838
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Ballyclare, Ireland'
_chemical_formula_sum            'Al2 Ca H12.64 O12.95 Si2'
_chemical_name_mineral           Gismondine
_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                 92.369
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0264
_cell_length_b                   10.6094
_cell_length_c                   9.8377
_cell_volume                     1045.582
_database_code_amcsd             0004634
_exptl_crystal_density_diffrn    2.351
_cod_original_formula_sum        'Ca Al2 Si2 O12.95 H12.64'
_cod_database_code               9010501
Equation of state and crystal structure of a new germanate post-titanite phase Locality: synthetic Note: pressure = 8.6 GPa
Nestola, F.; Nemeth, P.; Angel, R. J.; Buseck, P. R.; American Mineralogist 93 (2008) 1424–1428; doi:10.2138/am.2008.2772

data_9010502
_publ_section_title
;Equation of state and crystal structure of a new germanate post-titanite
 phase Locality: synthetic Note: pressure = 8.6 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1424
_journal_page_last               1428
_journal_paper_doi               10.2138/am.2008.2772
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_structural     CaGe2O5
_chemical_formula_sum            'Ca Ge2 O5'
_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_length_a                   7.1236
_cell_length_b                   8.1912
_cell_length_c                   5.6468
_cell_formula_units_Z            4
_cell_volume                     329.495
_database_code_amcsd             0004635
_exptl_crystal_density_diffrn    5.348
_cod_original_cell_volume        329.496
_cod_database_code               9010502
_amcsd_formula_title             CaGe2O5