LMucko/crystallography-open-database huggingface dataset:
Kinetics of Fe2±Mg order-disorder in P2_1/c pigeonite Sample: N.13, annealed at T = 650 C for t = 1680 min
Domeneghetti, M. C.; Zema, M.; Tazzoli, V.; American Mineralogist 90 (2005) 1816–1823; doi:10.2138/am.2005.1773

data_9003860
_publ_section_title
;
 Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
 Sample: N.13, annealed at T = 650 C for t = 1680 min
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1816
_journal_page_last               1823
_journal_paper_doi               10.2138/am.2005.1773
_journal_volume                  90
_journal_year                    2005
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum
'Al0.016 Ca0.191 Fe0.85 Mg0.917 Mn0.029 Na0.003 O6 Si1.984 Ti0.01'
_chemical_name_mineral           Pigeonite
_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                 108.485
_cell_angle_gamma                90
_cell_length_a                   9.7050
_cell_length_b                   8.9419
_cell_length_c                   5.2454
_cell_formula_units_Z            4
_cell_volume                     431.716
_database_code_amcsd             0003984
_exptl_crystal_density_diffrn    3.565
_exptl_crystal_thermal_history   'annealed at T = 650 C for t = 1680 min'
_cod_original_formula_sum
'Mg.917 Fe.85 Ca.191 Mn.029 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003860
Kinetics of Fe2±Mg order-disorder in P2_1/c pigeonite Sample: N.13, annealed at T = 650 C for t = 3120 min
Domeneghetti, M. C.; Zema, M.; Tazzoli, V.; American Mineralogist 90 (2005) 1816–1823; doi:10.2138/am.2005.1773

data_9003861
_publ_section_title
;
 Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
 Sample: N.13, annealed at T = 650 C for t = 3120 min
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1816
_journal_page_last               1823
_journal_paper_doi               10.2138/am.2005.1773
_journal_volume                  90
_journal_year                    2005
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum
'Al0.016 Ca0.191 Fe0.848 Mg0.919 Mn0.029 Na0.003 O6 Si1.984 Ti0.01'
_chemical_name_mineral           Pigeonite
_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                 108.499
_cell_angle_gamma                90
_cell_length_a                   9.7096
_cell_length_b                   8.9413
_cell_length_c                   5.2470
_cell_formula_units_Z            4
_cell_volume                     431.989
_database_code_amcsd             0003985
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_thermal_history   'annealed at T = 650 C for t = 3120 min'
_cod_original_formula_sum
'Mg.919 Fe.848 Ca.191 Mn.029 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003861
Kinetics of Fe2±Mg order-disorder in P2_1/c pigeonite Sample: N.13, annealed at T = 650 C for t = 7440 min
Domeneghetti, M. C.; Zema, M.; Tazzoli, V.; American Mineralogist 90 (2005) 1816–1823; doi:10.2138/am.2005.1773

data_9003862
_publ_section_title
;
 Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
 Sample: N.13, annealed at T = 650 C for t = 7440 min
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1816
_journal_page_last               1823
_journal_paper_doi               10.2138/am.2005.1773
_journal_volume                  90
_journal_year                    2005
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum
'Al0.016 Ca0.191 Fe0.849 Mg0.918 Mn0.029 Na0.003 O6 Si1.984 Ti0.01'
_chemical_name_mineral           Pigeonite
_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                 108.485
_cell_angle_gamma                90
_cell_length_a                   9.7079
_cell_length_b                   8.9442
_cell_length_c                   5.2463
_cell_formula_units_Z            4
_cell_volume                     432.031
_database_code_amcsd             0003986
_exptl_crystal_density_diffrn    3.562
_exptl_crystal_thermal_history   'annealed at T = 650 C for t = 7440 min'
_cod_original_formula_sum
'Mg.918 Fe.849 Ca.191 Mn.029 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003862
Kinetics of Fe2±Mg order-disorder in P2_1/c pigeonite Sample: N.13, annealed at T = 750 C for t = 9 min
Domeneghetti, M. C.; Zema, M.; Tazzoli, V.; American Mineralogist 90 (2005) 1816–1823; doi:10.2138/am.2005.1773

data_9003863
_publ_section_title
;
 Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
 Sample: N.13, annealed at T = 750 C for t = 9 min
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1816
_journal_page_last               1823
_journal_paper_doi               10.2138/am.2005.1773
_journal_volume                  90
_journal_year                    2005
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum
'Al0.016 Ca0.191 Fe0.851 Mg0.916 Mn0.029 Na0.003 O6 Si1.984 Ti0.01'
_chemical_name_mineral           Pigeonite
_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                 108.484
_cell_angle_gamma                90
_cell_length_a                   9.7071
_cell_length_b                   8.9425
_cell_length_c                   5.2463
_cell_formula_units_Z            4
_cell_volume                     431.915
_database_code_amcsd             0003987
_exptl_crystal_density_diffrn    3.563
_exptl_crystal_thermal_history   'annealed at T = 750 C for t = 9 min'
_cod_original_formula_sum
'Mg.916 Fe.851 Ca.191 Mn.029 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003863
Kinetics of Fe2±Mg order-disorder in P2_1/c pigeonite Sample: N.13, annealed at T = 750 C for t = 15 min
Domeneghetti, M. C.; Zema, M.; Tazzoli, V.; American Mineralogist 90 (2005) 1816–1823; doi:10.2138/am.2005.1773

data_9003864
_publ_section_title
;
 Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
 Sample: N.13, annealed at T = 750 C for t = 15 min
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1816
_journal_page_last               1823
_journal_paper_doi               10.2138/am.2005.1773
_journal_volume                  90
_journal_year                    2005
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum
'Al0.016 Ca0.191 Fe0.847 Mg0.919 Mn0.029 Na0.003 O6 Si1.984 Ti0.01'
_chemical_name_mineral           Pigeonite
_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                 108.495
_cell_angle_gamma                90
_cell_length_a                   9.7100
_cell_length_b                   8.9425
_cell_length_c                   5.2470
_cell_formula_units_Z            4
_cell_volume                     432.074
_database_code_amcsd             0003988
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_thermal_history   'annealed at T = 750 C for t = 15 min'
_cod_original_formula_sum
'Mg.919 Fe.847 Ca.191 Mn.029 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003864
Kinetics of Fe2±Mg order-disorder in P2_1/c pigeonite Sample: N.13, annealed at T = 750 C for t = 25 min
Domeneghetti, M. C.; Zema, M.; Tazzoli, V.; American Mineralogist 90 (2005) 1816–1823; doi:10.2138/am.2005.1773

data_9003865
_publ_section_title
;
 Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
 Sample: N.13, annealed at T = 750 C for t = 25 min
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1816
_journal_page_last               1823
_journal_paper_doi               10.2138/am.2005.1773
_journal_volume                  90
_journal_year                    2005
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum
'Al0.016 Ca0.191 Fe0.849 Mg0.919 Mn0.029 Na0.003 O6 Si1.984 Ti0.01'
_chemical_name_mineral           Pigeonite
_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                 108.491
_cell_angle_gamma                90
_cell_length_a                   9.7086
_cell_length_b                   8.9436
_cell_length_c                   5.2464
_cell_formula_units_Z            4
_cell_volume                     432.026
_database_code_amcsd             0003989
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_thermal_history   'annealed at T = 750 C for t = 25 min'
_cod_original_formula_sum
'Mg.919 Fe.849 Ca.191 Mn.029 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003865
Kinetics of Fe2±Mg order-disorder in P2_1/c pigeonite Sample: N.13, annealed at T = 750 C for t = 50 min
Domeneghetti, M. C.; Zema, M.; Tazzoli, V.; American Mineralogist 90 (2005) 1816–1823; doi:10.2138/am.2005.1773

data_9003866
_publ_section_title
;
 Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
 Sample: N.13, annealed at T = 750 C for t = 50 min
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1816
_journal_page_last               1823
_journal_paper_doi               10.2138/am.2005.1773
_journal_volume                  90
_journal_year                    2005
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum
'Al0.016 Ca0.191 Fe0.85 Mg0.918 Mn0.029 Na0.003 O6 Si1.984 Ti0.01'
_chemical_name_mineral           Pigeonite
_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                 108.494
_cell_angle_gamma                90
_cell_length_a                   9.7100
_cell_length_b                   8.9462
_cell_length_c                   5.2480
_cell_formula_units_Z            4
_cell_volume                     432.338
_database_code_amcsd             0003990
_exptl_crystal_density_diffrn    3.560
_exptl_crystal_thermal_history   'annealed at T = 750 C for t = 50 min'
_cod_original_formula_sum
'Mg.918 Fe.85 Ca.191 Mn.029 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003866
Kinetics of Fe2±Mg order-disorder in P2_1/c pigeonite Sample: N.13, annealed at T = 750 C for t = 100 min
Domeneghetti, M. C.; Zema, M.; Tazzoli, V.; American Mineralogist 90 (2005) 1816–1823; doi:10.2138/am.2005.1773

data_9003867
_publ_section_title
;
 Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
 Sample: N.13, annealed at T = 750 C for t = 100 min
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1816
_journal_page_last               1823
_journal_paper_doi               10.2138/am.2005.1773
_journal_volume                  90
_journal_year                    2005
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum
'Al0.016 Ca0.191 Fe0.851 Mg0.915 Mn0.029 Na0.003 O6 Si1.984 Ti0.01'
_chemical_name_mineral           Pigeonite
_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                 108.468
_cell_angle_gamma                90
_cell_length_a                   9.7103
_cell_length_b                   8.9444
_cell_length_c                   5.2490
_cell_formula_units_Z            4
_cell_volume                     432.412
_database_code_amcsd             0003991
_exptl_crystal_density_diffrn    3.560
_exptl_crystal_thermal_history   'annealed at T = 750 C for t = 100 min'
_cod_original_formula_sum
'Mg.915 Fe.851 Ca.191 Mn.029 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003867
Kinetics of Fe2±Mg order-disorder in P2_1/c pigeonite Sample: N.13, annealed at T = 750 C for t = 250 min
Domeneghetti, M. C.; Zema, M.; Tazzoli, V.; American Mineralogist 90 (2005) 1816–1823; doi:10.2138/am.2005.1773

data_9003868
_publ_section_title
;
 Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
 Sample: N.13, annealed at T = 750 C for t = 250 min
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1816
_journal_page_last               1823
_journal_paper_doi               10.2138/am.2005.1773
_journal_volume                  90
_journal_year                    2005
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum
'Al0.016 Ca0.191 Fe0.85 Mg0.917 Mn0.029 Na0.003 O6 Si1.984 Ti0.01'
_chemical_name_mineral           Pigeonite
_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                 108.469
_cell_angle_gamma                90
_cell_length_a                   9.7109
_cell_length_b                   8.9437
_cell_length_c                   5.2477
_cell_formula_units_Z            4
_cell_volume                     432.296
_database_code_amcsd             0003992
_exptl_crystal_density_diffrn    3.560
_exptl_crystal_thermal_history   'annealed at T = 750 C for t = 250 min'
_cod_original_formula_sum
'Mg.917 Fe.85 Ca.191 Mn.029 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003868
First occurrence of iodine in natural sulfosalts: the case of mutnovskite, Pb2AsS3(I,Cl,Br), a new mineral from Mutnovsky volcano, Kamchatka Peninsula, Russian Federation Locality: Mutnovsky volcano, Kamchatka Peninsula, Russian Federation
Zelenski, M.; Balic-Zunic T; Bindi, L.; Garavelli, A.; Makovicky, E.; Pinto, D.; Vurro, F.; American Mineralogist 91 (2006) 21–28; doi:10.2138/am.2006.1870

data_9003869
_publ_section_title
;First occurrence of iodine in natural sulfosalts: the case of mutnovskite,
 Pb2AsS3(I,Cl,Br), a new mineral from Mutnovsky volcano, Kamchatka Peninsula,
 Russian Federation Locality: Mutnovsky volcano, Kamchatka Peninsula, Russian
 Federation
;
_journal_name_full               'American Mineralogist'
_journal_page_first              21
_journal_page_last               28
_journal_paper_doi               10.2138/am.2006.1870
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum
'As0.98 Bi0.02 Br0.09 Cl0.45 I0.46 Pb2 S2.979 Se0.021'
_chemical_name_mineral           Mutnovskite
_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                   11.543
_cell_length_b                   6.6764
_cell_length_c                   9.359
_cell_formula_units_Z            4
_cell_volume                     721.258
_exptl_crystal_density_diffrn    6.177
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-03-29
;
_cod_original_formula_sum
'Pb2 (As.98 Bi.02) (S2.979 Se.021) (I.46 Cl.45 Br.09)'
_cod_database_code               9003869
_database_code_amcsd 0003993
The real topological configuration of the extra-framework content in alkali-poor beryl: a multi-methodological study
Gatta, G. D.; Nestola, F.; Bromiley, G. D.; Mattauch, S.; American Mineralogist 91 (2006) 29–34; doi:10.2138/am.2006.1896

data_9003870
_publ_section_title
;
 The real topological configuration of the extra-framework content in
 alkali-poor beryl: a multi-methodological study
;
_journal_name_full               'American Mineralogist'
_journal_page_first              29
_journal_page_last               34
_journal_paper_doi               10.2138/am.2006.1896
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source
'Shengus, Haramosh Mts, Gilgit, Northern Areas, Pakistan'
_chemical_formula_sum            'Al2 Be3 H0.672 O18.34 Si6'
_chemical_name_mineral           Beryl
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.2099
_cell_length_b                   9.2099
_cell_length_c                   9.1894
_cell_volume                     675.037
_database_code_amcsd             0003994
_exptl_crystal_density_diffrn    2.675
_cod_original_formula_sum        'Al2 Be3 Si6 O18.34 H.672'
_cod_database_code               9003870
The crystal structure of dissakisite-(La) and structural variations after annealing of radiation damage Sample: untreated DISS3
Lavina, B.; Carbonin, S.; Russo, U.; Tumiati, S.; American Mineralogist 91 (2006) 104–110; doi:10.2138/am.2006.1721

data_9003871
_publ_section_title
;
 The crystal structure of dissakisite-(La) and structural variations
 after annealing of radiation damage
 Sample: untreated DISS3
;
_journal_name_full               'American Mineralogist'
_journal_page_first              104
_journal_page_last               110
_journal_paper_doi               10.2138/am.2006.1721
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum
;Al1.836 Ca1.195 Ce0.262 Cr0.148 Er0.001 Fe0.404 Ga0.001 Gd0.001 H La0.315
 Mg0.622 Mn0.009 Na0.002 Nd0.038 Ni0.01 O13 P0.009 Pr0.019 Sc0.002 Si2.97
 Sm0.002 Sr0.01 Th0.09 Ti0.03 U0.003 V0.008 Zn0.015
;
_chemical_name_mineral           Dissakisite-(La)
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.19
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.959
_cell_length_b                   5.7226
_cell_length_c                   10.232
_cell_volume                     474.695
_database_code_amcsd             0003995
_exptl_crystal_density_diffrn    3.857
_cod_original_formula_sum
;Ca1.195 Th.09 Fe.404 La.315 Mn.009 U.003 Na.002 Er.001 Ce.262 Nd.038 Pr.019
 Sr.01 Sm.002 Gd.001 Al1.836 Cr.148 Ti.03 V.008 Sc.002 Ga.001 Mg.622 Zn.015
 Ni.01 Si2.97 P.009 O13 H
;
_cod_database_code               9003871
The crystal structure of dissakisite-(La) and structural variations after annealing of radiation damage Sample: DISS3 annealed 700 C for 3 hours
Lavina, B.; Carbonin, S.; Russo, U.; Tumiati, S.; American Mineralogist 91 (2006) 104–110; doi:10.2138/am.2006.1721

data_9003872
_publ_section_title
;
 The crystal structure of dissakisite-(La) and structural variations
 after annealing of radiation damage
 Sample: DISS3 annealed 700 C for 3 hours
;
_journal_name_full               'American Mineralogist'
_journal_page_first              104
_journal_page_last               110
_journal_paper_doi               10.2138/am.2006.1721
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum
;Al1.836 Ca1.195 Ce0.262 Cr0.148 Er0.001 Fe0.404 Ga0.001 Gd0.001 H La0.315
 Mg0.622 Mn0.009 Na0.002 Nd0.038 Ni0.01 O13 P0.009 Pr0.019 Sc0.002 Si2.97
 Sm0.002 Sr0.01 Th0.09 Ti0.03 U0.003 V0.008 Zn0.015
;
_chemical_name_mineral           Dissakisite-(La)
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.16
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.931
_cell_length_b                   5.699
_cell_length_c                   10.182
_cell_volume                     469.072
_database_code_amcsd             0003996
_exptl_crystal_density_diffrn    3.903
_exptl_crystal_thermal_history   'annealed 700 C for 3 hours'
_cod_original_formula_sum
;Ca1.195 Th.09 Fe.404 La.315 Mn.009 U.003 Na.002 Er.001 Ce.262 Nd.038 Pr.019
 Sr.01 Sm.002 Gd.001 Al1.836 Cr.148 Ti.03 V.008 Sc.002 Ga.001 Mg.622 Zn.015
 Ni.01 Si2.97 P.009 O13 H
;
_cod_database_code               9003872
The crystal structure of dissakisite-(La) and structural variations after annealing of radiation damage Sample: DISS3 annealed 700 C for 18 (3+15) hours
Lavina, B.; Carbonin, S.; Russo, U.; Tumiati, S.; American Mineralogist 91 (2006) 104–110; doi:10.2138/am.2006.1721

data_9003873
_publ_section_title
;
 The crystal structure of dissakisite-(La) and structural variations
 after annealing of radiation damage
 Sample: DISS3 annealed 700 C for 18 (3+15) hours
;
_journal_name_full               'American Mineralogist'
_journal_page_first              104
_journal_page_last               110
_journal_paper_doi               10.2138/am.2006.1721
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum
;Al1.836 Ca1.195 Ce0.262 Cr0.148 Er0.001 Fe0.404 Ga0.001 Gd0.001 H La0.315
 Mg0.622 Mn0.009 Na0.002 Nd0.038 Ni0.01 O13 P0.009 Pr0.019 Sc0.002 Si2.97
 Sm0.002 Sr0.01 Th0.09 Ti0.03 U0.003 V0.008 Zn0.015
;
_chemical_name_mineral           Dissakisite-(La)
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.153
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.934
_cell_length_b                   5.6939
_cell_length_c                   10.180
_cell_volume                     468.745
_database_code_amcsd             0003997
_exptl_crystal_density_diffrn    3.906
_exptl_crystal_thermal_history   'annealed 700 C'
_cod_original_formula_sum
;Ca1.195 Th.09 Fe.404 La.315 Mn.009 U.003 Na.002 Er.001 Ce.262 Nd.038 Pr.019
 Sr.01 Sm.002 Gd.001 Al1.836 Cr.148 Ti.03 V.008 Sc.002 Ga.001 Mg.622 Zn.015
 Ni.01 Si2.97 P.009 O13 H
;
_cod_database_code               9003873
First-principles study of the OH-stretching modes of gibbsite
Balan, E.; Lazzeri, M.; Morin, G.; Mauri, F.; American Mineralogist 91 (2006) 115–119; doi:10.2138/am.2006.1922

data_9003874
_publ_section_title
;
 First-principles study of the OH-stretching modes of gibbsite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              115
_journal_page_last               119
_journal_paper_doi               10.2138/am.2006.1922
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'hypothetical structure calculated with DFT'
_chemical_formula_sum            'Al H3 O3'
_chemical_name_mineral           Gibbsite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.54
_cell_angle_gamma                90
_cell_length_a                   8.742
_cell_length_b                   5.112
_cell_length_c                   9.801
_cell_formula_units_Z            8
_cell_volume                     436.624
_database_code_amcsd             0003998
_exptl_crystal_density_diffrn    2.373
_cod_original_formula_sum        'Al O3 H3'
_cod_database_code               9003874