LMucko/crystallography-open-database huggingface dataset:
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites Sample: N4x, Provenance is Bulqize, Bulqiza massif, Sequence is tectonite
Bosi, F.; Andreozzi, G. B.; Ferrini, V.; Lucchesi, S.; American Mineralogist 89 (2004) 1367–1373; doi:

data_9003546
_publ_section_title
;Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern
 belt ophiolites Sample: N4x, Provenance is Bulqize, Bulqiza massif, Sequence
 is tectonite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1367
_journal_page_last               1373
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum
'Al1.238 Cr0.704 Fe0.304 Mg0.734 Mn0.004 Ni0.006 O4 Ti0.006'
_chemical_name_mineral           Spinel
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.1992
_cell_length_b                   8.1992
_cell_length_c                   8.1992
_cell_formula_units_Z            8
_cell_volume                     551.207
_database_code_amcsd             0003636
_exptl_crystal_density_diffrn    4.089
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum
'Al1.238 Fe.304 Mg.734 Mn.004 Cr.704 Ni.006 Ti.006 O4'
_cod_database_code               9003546
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites Sample: Ba2y, Provenance is Bater, Bulqiza massif, Sequence is cumulate
Bosi, F.; Andreozzi, G. B.; Ferrini, V.; Lucchesi, S.; American Mineralogist 89 (2004) 1367–1373; doi:

data_9003547
_publ_section_title
;Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern
 belt ophiolites Sample: Ba2y, Provenance is Bater, Bulqiza massif, Sequence
 is cumulate
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1367
_journal_page_last               1373
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum
'Al0.337 Cr1.606 Fe0.326 Mg0.694 Mn0.006 Ni0.004 O4 Ti0.002 V0.002'
_chemical_name_mineral           Spinel
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.3043
_cell_length_b                   8.3043
_cell_length_c                   8.3043
_cell_volume                     572.676
_cell_formula_units_Z            8
_database_code_amcsd             0003637
_exptl_crystal_density_diffrn    4.464
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum
'Al.337 Fe.326 Mg.694 Mn.006 Cr1.606 V.002 Ni.004 Ti.002 O4'
_cod_database_code               9003547
_amcsd_formula_title             Magnesiochromite
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study of crystals synthesized at 2-4 GPa
Fleet, M. E.; Liu, X.; King, P. L.; American Mineralogist 89 (2004) 1422–1432; doi:

data_9003548
_publ_section_title
;Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure
 study of crystals synthesized at 2-4 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1422
_journal_page_last               1432
_journal_volume                  89
_journal_year                    2004
_chemical_compound_source        'Synthetic; Sample: xt372'
_chemical_formula_sum            'Ca5 H1.44 O13.012 P2.928'
_chemical_name_mineral           Hydroxylapatite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.4234
_cell_length_b                   9.4234
_cell_length_c                   6.8801
_cell_volume                     529.104
_database_code_amcsd             0003640
_exptl_crystal_density_diffrn    3.143
_exptl_crystal_pressure_history  'synthesized at 2-4 GPa'
_cod_original_formula_sum        'Ca5 P2.928 O13.012 H1.44'
_cod_database_code               9003548
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study of crystals synthesized at 2-4 GPa
Fleet, M. E.; Liu, X.; King, P. L.; American Mineralogist 89 (2004) 1422–1432; doi:

data_9003549
_publ_section_title
;Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure
 study of crystals synthesized at 2-4 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1422
_journal_page_last               1432
_journal_volume                  89
_journal_year                    2004
_chemical_compound_source        'Synthetic; Sample: xt374'
_chemical_formula_sum            'C0.01 H1.3 Ca5 O13.072 P3'
_chemical_name_mineral           Hydroxylapatite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.4468
_cell_length_b                   9.4468
_cell_length_c                   6.8806
_cell_volume                     531.773
_database_code_amcsd             0003641
_exptl_crystal_density_diffrn    3.147
_exptl_crystal_pressure_history  'synthesized at 2-4 GPa'
_cod_original_formula_sum        'Ca5 P3 O13.072 H1.3 C.01'
_cod_database_code               9003549
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study of crystals synthesized at 2-4 GPa Sample: xt371
Fleet M E; Liu X; King P L; American Mineralogist 89 (2004) 1422–1432; doi:

data_9003550
_publ_section_title
;Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure
 study of crystals synthesized at 2-4 GPa Sample: xt371
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1422
_journal_page_last               1432
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'C0.26 Ca5 O13.686 P2.829'
_chemical_name_mineral           Carbonate-hydroxylapatite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.4803
_cell_length_b                   9.4803
_cell_length_c                   6.8853
_cell_volume                     535.917
_exptl_crystal_pressure_history  'synthesized at 2-4 GPa'
_cod_original_formula_sum        'Ca5 P2.829 O13.686 C.26'
_cod_database_code               9003550
_database_code_amcsd 0003642
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study of crystals synthesized at 2-4 GPa Sample: xt373
Fleet M E; Liu X; King P L; American Mineralogist 89 (2004) 1422–1432; doi:

data_9003551
_publ_section_title
;Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure
 study of crystals synthesized at 2-4 GPa Sample: xt373
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1422
_journal_page_last               1432
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'C0.22 Ca5 O13.514 P2.823'
_chemical_name_mineral           Carbonate-hydroxylapatite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.4817
_cell_length_b                   9.4817
_cell_length_c                   6.8843
_cell_volume                     535.998
_exptl_crystal_pressure_history  'synthesized at 2-4 GPa'
_cod_original_formula_sum        'Ca5 P2.823 O13.514 C.22'
_cod_database_code               9003551
_database_code_amcsd 0003643
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study of crystals synthesized at 2-4 GPa Sample: xt372
Fleet, M. E.; Liu, X.; King, P. L.; American Mineralogist 89 (2004) 1422–1432; doi:

data_9003552
_publ_section_title
;Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure
 study of crystals synthesized at 2-4 GPa Sample: xt372
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1422
_journal_page_last               1432
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Ca5 H1.44 O13.012 P2.928'
_chemical_name_mineral           Carbonate-hydroxylapatite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.4234
_cell_length_b                   9.4234
_cell_length_c                   6.8801
_cell_volume                     529.104
_database_code_amcsd             0003644
_exptl_crystal_density_diffrn    3.143
_exptl_crystal_pressure_history  'synthesized at 2-4 GPa'
_cod_original_formula_sum        'Ca5 P2.928 O13.012 H1.44'
_cod_database_code               9003552
_cod_duplicate_entry 9003548
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study of crystals synthesized at 2-4 GPa Sample: xt374
Fleet, M. E.; Liu, X.; King, P. L.; American Mineralogist 89 (2004) 1422–1432; doi:

data_9003553
_publ_section_title
;Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure
 study of crystals synthesized at 2-4 GPa Sample: xt374
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1422
_journal_page_last               1432
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'C0.01 H1.3 Ca5 O13.072 P3'
_chemical_name_mineral           Carbonate-hydroxylapatite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.4468
_cell_length_b                   9.4468
_cell_length_c                   6.8806
_cell_volume                     531.773
_database_code_amcsd             0003645
_exptl_crystal_density_diffrn    3.147
_exptl_crystal_pressure_history  'synthesized at 2-4 GPa'
_cod_original_formula_sum        'Ca5 P3 O13.072 H1.3 C.01'
_cod_database_code               9003553
_cod_duplicate_entry 9003549
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study of crystals synthesized at 2-4 GPa Sample: xt371
Fleet M. E.; Liu X.; King P. L.; American Mineralogist 89 (2004) 1422–1432; doi:

data_9003554
_publ_section_title
;Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure
 study of crystals synthesized at 2-4 GPa Sample: xt371
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1422
_journal_page_last               1432
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'C0.26 Ca5 O13.686 P2.829'
_chemical_name_mineral           Carbonate-hydroxylapatite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.4803
_cell_length_b                   9.4803
_cell_length_c                   6.8853
_cell_formula_units_Z            2
_cell_volume                     535.917
_exptl_crystal_pressure_history  'synthesized at 2-4 GPa'
_cod_duplicate_entry             9003550
_cod_original_formula_sum        'Ca5 P2.829 O13.686 C.26'
_cod_database_code               9003554
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study of crystals synthesized at 2-4 GPa Sample: xt373
Fleet M. E.; Liu X.; King P. L.; American Mineralogist 89 (2004) 1422–1432; doi:

data_9003555
_publ_section_title
;Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure
 study of crystals synthesized at 2-4 GPa Sample: xt373
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1422
_journal_page_last               1432
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'C0.22 Ca5 O13.514 P2.823'
_chemical_name_mineral           Carbonate-hydroxylapatite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.4817
_cell_length_b                   9.4817
_cell_length_c                   6.8843
_cell_formula_units_Z            2
_cell_volume                     535.998
_exptl_crystal_pressure_history  'synthesized at 2-4 GPa'
_cod_duplicate_entry             9003551
_cod_original_formula_sum        'Ca5 P2.823 O13.514 C.22'
_cod_database_code               9003555
The crystal structure of synthetic NaNa2Mg5Si8O21(OH)3, a triclinic C-1 amphibole with a triple-cell and H excess Note: occupancies unreported, so calculated formula has an extra OH
Camara, F.; Oberti, R.; Della Ventura, G.; Welch, M. D.; Maresch, W. V.; American Mineralogist 89 (2004) 1464–1473; doi:

data_9003556
_publ_section_title
;
 The crystal structure of synthetic NaNa2Mg5Si8O21(OH)3, a triclinic C-1
 amphibole with a triple-cell and H excess
 Note: occupancies unreported, so calculated formula has an extra OH
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1464
_journal_page_last               1473
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'H3 Mg5 Na3 O24 Si8'
_chemical_name_mineral           NaNa2Mg5Si8O21(OH)3
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.045
_cell_angle_beta                 103.068
_cell_angle_gamma                89.960
_cell_length_a                   9.883
_cell_length_b                   54.082
_cell_length_c                   5.277
_cell_formula_units_Z            6
_cell_volume                     2747.471
_exptl_crystal_density_diffrn    2.909
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17
;
_cod_original_formula_sum        'Na3 Mg5 Si8 O24 H3'
_cod_database_code               9003556
_database_code_amcsd 0003648
Ordered distribution of Au and Ag in the crystal structure of muthmannite, AuAgTe2, a rare telluride from Sacarimb, Western Romania
Bindi, L.; Cipriani, C.; American Mineralogist 89 (2004) 1505–1509; doi:

data_9003557
_publ_section_title
;
 Ordered distribution of Au and Ag in the crystal structure of muthmannite,
 AuAgTe2, a rare telluride from Sacarimb, Western Romania
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1505
_journal_page_last               1509
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Ag Au Te2'
_chemical_name_mineral           Muthmannite
_space_group_IT_number           10
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.96
_cell_angle_gamma                90
_cell_length_a                   5.124
_cell_length_b                   4.419
_cell_length_c                   7.437
_cell_formula_units_Z            2
_cell_volume                     168.396
_database_code_amcsd             0003649
_exptl_crystal_density_diffrn    11.045
_cod_original_formula_sum        'Au Ag Te2'
_cod_database_code               9003557
The chemistry and crystal structure of okanoganite-(Y) and comparison with vicanite-(Ce) Sample: Golden Horn batholith near Washington Pass, Okanogan County
Boiocchi, M.; Callegari, A.; Ottolini, L.; Maras, A.; American Mineralogist 89 (2004) 1540–1545; doi:

data_9003558
_publ_section_title
;
 The chemistry and crystal structure of okanoganite-(Y) and
 comparison with vicanite-(Ce)
 Sample: Golden Horn batholith near Washington Pass, Okanogan County
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1540
_journal_page_last               1545
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum
'B3 Ca2.64 Ce4.41 F10 Fe0.77 H4 Na O38 P0.6 Si6.4 Th0.39 Ti0.23 Y7.56'
_chemical_name_mineral           Okanoganite-(Y)
_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                   10.7108
_cell_length_b                   10.7108
_cell_length_c                   27.0398
_cell_volume                     2686.445
_database_code_amcsd             0003650
_exptl_crystal_density_diffrn    4.814
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ce4.41 Y7.56 Ca2.64 Th.39 (Fe.77 Ti.23) Si6.4 B3 P.6 Na O38 F10 H4'
_cod_database_code               9003558
Porous titanosilicate nanorods in the structure of yuksporite, (Sr,Ba)2K4(Ca,Na)14(_,Mn,Fe){(Ti,Nb)4(O,OH)4[Si6O17]2[Si2O7]3}(H2O,OH)n, resolved using synchrotron radiation Sample: Kola peninsula, Russia
Krivovichev, S. V.; Yakovenchuk, V. N.; Armbruster, T.; Dobelin, N.; Pattison, P.; Weber, H.-P.; Depmeier, W.; American Mineralogist 89 (2004) 1561–1565; doi:

data_9003559
_publ_section_title
;
 Porous titanosilicate nanorods in the structure of yuksporite,
 (Sr,Ba)2K4(Ca,Na)14(_,Mn,Fe){(Ti,Nb)4(O,OH)4[Si6O17]2[Si2O7]3}(H2O,OH)n,
 resolved using synchrotron radiation
 Sample: Kola peninsula, Russia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1561
_journal_page_last               1565
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum
'Ba0.65 Ca8.5 Fe0.1 H10 K3.75 Mn0.15 Na5.5 Nb0.9 O65.74 Si18 Sr1.4 Ti3.1'
_chemical_name_mineral           Yuksporite
_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                 101.89
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.126
_cell_length_b                   24.913
_cell_length_c                   17.075
_cell_volume                     2966.288
_database_code_amcsd             0003651
_exptl_crystal_density_diffrn    2.955
_cod_original_cell_volume        2966.289
_cod_original_formula_sum
'(Ti3.1 Nb.9) Si18 Sr1.4 Ba.65 K3.75 Na5.5 Ca8.5 Mn.15 Fe.1 O65.74 H10'
_cod_database_code               9003559
Origin of diffuse superstructure reflections in labuntsovite-group minerals Sample A2 at T = -160 deg C
Armbruster, T.; Krivovichev, S. V.; Weber, T.; Gnos, E.; Organova, N. N.; Yakovenchuk, V. N.; American Mineralogist 89 (2004) 1655–1666; doi:

data_9003560
_publ_section_title
;
 Origin of diffuse superstructure reflections in labuntsovite-group minerals
 Sample A2 at T = -160 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1655
_journal_page_last               1666
_journal_volume                  89
_journal_year                    2004
_chemical_compound_source
'Khibiny alkaline complex, Kola peninsula, Russia'
_chemical_formula_sum
'Ba0.906 H11.6 K1.708 Mn0.493 Na2.196 O32.986 Si8 Ti4'
_chemical_name_mineral           Lemmleinite-Ba
_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                 116.653
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2147
_cell_length_b                   13.764
_cell_length_c                   7.7574
_cell_volume                     1356.468
_database_code_amcsd             0003652
_diffrn_ambient_temperature      113.15
_exptl_crystal_density_diffrn    2.998
_cod_original_formula_sum
'Ti4 Si8 O32.986 Ba.906 Mn.493 K1.708 Na2.196 H11.6'
_cod_database_code               9003560
Origin of diffuse superstructure reflections in labuntsovite-group minerals Sample A2 at T = 22 deg C
Armbruster, T.; Krivovichev, S. V.; Weber, T.; Gnos, E.; Organova, N. N.; Yakovenchuk, V. N.; American Mineralogist 89 (2004) 1655–1666; doi:

data_9003561
_publ_section_title
;
 Origin of diffuse superstructure reflections in labuntsovite-group minerals
 Sample A2 at T = 22 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1655
_journal_page_last               1666
_journal_volume                  89
_journal_year                    2004
_chemical_compound_source
'Khibiny alkaline complex, Kola peninsula, Russia'
_chemical_formula_sum
'Ba0.906 H11.6 K1.708 Mn0.493 Na2.196 O32.986 Si8 Ti4'
_chemical_name_mineral           Lemmleinite-Ba
_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                 116.709
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2446
_cell_length_b                   13.7884
_cell_length_c                   7.7798
_cell_volume                     1364.993
_database_code_amcsd             0003653
_diffrn_ambient_temperature      295.15
_exptl_crystal_density_diffrn    2.979
_cod_original_formula_sum
'Ti4 Si8 O32.986 Ba.906 Mn.493 K1.708 Na2.196 H11.6'
_cod_database_code               9003561
Origin of diffuse superstructure reflections in labuntsovite-group minerals Sample B at T = 22 deg C
Armbruster, T.; Krivovichev, S. V.; Weber, T.; Gnos, E.; Organova, N. N.; Yakovenchuk, V. N.; American Mineralogist 89 (2004) 1655–1666; doi:

data_9003562
_publ_section_title
;
 Origin of diffuse superstructure reflections in labuntsovite-group minerals
 Sample B at T = 22 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1655
_journal_page_last               1666
_journal_volume                  89
_journal_year                    2004
_chemical_compound_source
'Khibiny alkaline complex, Kola peninsula, Russia'
_chemical_formula_sum
'Ba0.76 Fe0.46 H11.6 K1.78 Na2.22 O36.92 Si8 Ti4'
_chemical_name_mineral           Lemmleinite-Ba
_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                 116.83
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.237
_cell_length_b                   13.768
_cell_length_c                   7.767
_cell_volume                     1358.556
_database_code_amcsd             0003654
_diffrn_ambient_temperature      295.15
_exptl_crystal_density_diffrn    3.103
_cod_original_cell_volume        1358.557
_cod_original_formula_sum
'Ti4 Si8 O36.92 Ba.76 Fe.46 K1.78 Na2.22 H11.6'
_cod_database_code               9003562