LMucko/crystallography-open-database huggingface dataset:
Mercury(II) Complexes of 4,7-Dihydro-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine. Stabilization of Two Chemically Different Metal Coordination Environments by Hydrogen Bonding Assembly
Juan M. Salas; Jorge A.R. Navarro; M. Angustias Romero; Miguel Quirós; Anales de Química, International Edition 93 (1997) 55–59; doi:

data_1511773
_publ_section_title
;
 Mercury(II) Complexes of
 4,7-Dihydro-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine.
 Stabilization of Two Chemically Different Metal Coordination Environments
 by Hydrogen Bonding Assembly
;
_journal_name_full               'Anales de Qu\'imica, International Edition'
_journal_page_first              55
_journal_page_last               59
_journal_volume                  93
_journal_year                    1997
_chemical_formula_moiety
;
2(C6 H6 Cl2 Hg1 N4 O1),C6 H6 N4 O1,H2 O1
;
_chemical_formula_sum            'C18 H20 Cl4 Hg2 N12 O4'
_chemical_formula_weight         1011.4
_chemical_name_systematic
;
bis(Dichloro-4,7-dihydro-5-methyl-7-oxo(1,2,4)triazolo(1,5a)pyrimidine-
mercury) 4,7-dihydro-5-methyl-7-oxo(1,2,4)triazolo(1,5a)pyrimidine monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             1997-07-21
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.996(1)
_cell_length_b                   23.193(5)
_cell_length_c                   29.483(6)
_cell_volume                     2732.5(11)
_diffrn_ambient_temperature      292
_diffrn_measurement_device_type  'Stoe Siemens AED2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    11.7
_exptl_absorpt_correction_T_max  0.30
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.459
_exptl_crystal_density_method    'not measured'
_refine_diff_density_max         3.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_matrix_type           full
_refine_ls_number_reflns         6281
_refine_ls_R_factor_gt           0.118
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2P)^2^+110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.281
_reflns_number_total             6281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hgjorge.cif
_cod_data_source_block           hgjorge
_cod_original_cell_volume        2732.1
_cod_database_code               1511773
First Tansition Row Metal Complexes with 4,5,6,7-Tetrahydro-5,7-dioxo-[1,2,4]triazolo-[1,5-a]pyrimidine
Sonia Orihuela; M. Purificación Sánchez; Miguel Quirós; Daniel Martín; René Faure; Polyhedron 17 (1998) 2477–2481; doi:10.1016/S0277-5387(98)00044-8

data_1511774
_publ_section_title
;
 First Tansition Row Metal Complexes with
 4,5,6,7-Tetrahydro-5,7-dioxo-[1,2,4]triazolo-[1,5-a]pyrimidine
;
_journal_name_full               'Polyhedron '
_journal_page_first              2477
_journal_page_last               2481
_journal_paper_doi               10.1016/S0277-5387(98)00044-8
_journal_volume                  17
_journal_year                    1998
_chemical_formula_moiety
;
C10 H10 Mn1 N8 O6
;
_chemical_formula_sum            'C10 H10 Mn N8 O6'
_chemical_formula_weight         393.2
_chemical_name_systematic
;
Diaqua-bis(4,5,6,7-tetrahydro-5,7-dioxo(1,2,4)triazolo(1,5-a)pyridimine)
-manganese
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             1999-04-06
_cell_angle_alpha                74.15(2)
_cell_angle_beta                 89.54(1)
_cell_angle_gamma                76.44(2)
_cell_formula_units_Z            1
_cell_length_a                   4.984(1)
_cell_length_b                   8.325(2)
_cell_length_c                   9.227(2)
_cell_volume                     357.38(14)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_number            3125
_diffrn_reflns_theta_max         30.00
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.4
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_reflns         2745
_refine_ls_R_factor_gt           0.037
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                2745
_reflns_number_total             3125
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            mnsonia.cif
_cod_data_source_block           mnsonia
_cod_original_cell_volume        357.4(1)
_cod_original_formula_sum        'C10 H10 Mn1 N8 O6'
_cod_database_code               1511774
4,5,6,7-Tetrahydro-5,7-dioxo-[1,2,4]triazolo-[1,5-a]pyrimidine: Characterisation and Theoretical Study
Sonia Orihuela; M. Purificación Sánchez; Miguel Quirós; José Molina; René Faure; Journal of Molecular Structure 415 (1997) 285–292; doi:10.1016/S0022-2860(97)00097-5

data_1511775
_publ_section_title
;
 4,5,6,7-Tetrahydro-5,7-dioxo-[1,2,4]triazolo-[1,5-a]pyrimidine:
 Characterisation and Theoretical Study
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              285
_journal_page_last               292
_journal_paper_doi               10.1016/S0022-2860(97)00097-5
_journal_volume                  415
_journal_year                    1997
_chemical_formula_moiety
;
(C5 H5 N4 Na1 O3)n,n(H2 O1)
;
_chemical_formula_sum            'C5 H7 N4 Na O4'
_chemical_formula_weight         210.12
_chemical_name_systematic
;
catena((\m~3~-4,5,6,7-Tetrahydro-5,7-dioxo-[1,2,4]triazolo-[1,5-a]pyrimidinato)
-(\m~2~-aqua)-sodium monohydrate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             1999-04-16
_cell_angle_alpha                90
_cell_angle_beta                 98.89(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.239(1)
_cell_length_b                   15.209(3)
_cell_length_c                   7.560(1)
_cell_volume                     822.3(2)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_number            3328
_diffrn_reflns_theta_max         73.00
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    1.72
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.4
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_reflns         1411
_refine_ls_R_factor_gt           0.051
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.066
_reflns_number_gt                1411
_reflns_number_total             1579
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            nasonia.cif
_cod_data_source_block           nasonia
_cod_original_formula_sum        'C5 H7 N4 Na1 O4'
_cod_database_code               1511775
Synthesis, structure and phase relationship in lithium manganese oxide spinel
Yonemura, M.; Yamada, A.; Kobayashi, H.; Tabuchi, M.; Kamiyama, T.; Kawamoto, Y.; Kanno, R.; Journal of Materials Chemistry 14 (2004) 1948–1958; doi:10.1039/b314810f

data_7214194
_publ_section_title
;
 Synthesis, structure and phase relationship in lithium manganese oxide
 spinel
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1948
_journal_page_last               1958
_journal_paper_doi               10.1039/b314810f
_journal_volume                  14
_journal_year                    2004
_chemical_formula_structural     'Li Mn2 O3.92'
_chemical_formula_sum            'Li Mn2 O3.92'
_chemical_name_systematic        'Lithium Manganese Oxide (1/2/3.92)'
_space_group_IT_number           227
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2005/10/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   8.24260(14)
_cell_length_b                   8.24260(14)
_cell_length_c                   8.24260(14)
_cell_volume                     560.006(16)
_cod_data_source_file            'data_LiMn2O4melanie055728.cif'
_cod_data_source_block           55728-ICSD
_cod_original_cell_volume        560.01
_cod_original_sg_symbol_H-M      'F d -3 m Z'
_cod_original_formula_sum        'Li1 Mn2 O3.92'
_cod_database_code               7214194
Conformational Polymorphism: The Missing Phase of 1,1,2,2-Tetrachloroethane (Cl2HC–CHCl2)
Negrier, Ph.; Barrio, M.; Tamarit, J. Ll.; Mondieig, D.; Zuriaga, M. J.; Perez, S. C.; Crystal Growth & Design 13 (2013) 2143–; doi:10.1021/cg400235b

data_4507742
_publ_section_title
;
 Conformational Polymorphism: The Missing Phase of
 1,1,2,2-Tetrachloroethane (Cl2HC--CHCl2)
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2143
_journal_paper_doi               10.1021/cg400235b
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C2 H2 Cl4'
_chemical_formula_weight         167.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2012-12-17
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.601(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   8.9376(20)
_cell_length_b                   10.5525(24)
_cell_length_c                   12.3822(28)
_cell_measurement_temperature    150
_cell_volume                     1167.8(5)
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Inel CPS120'
_diffrn_radiation_monochromator  'curved quartz'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_density_diffrn    1.909
_cod_data_source_file            cg400235b_si_001.cif
_cod_data_source_block           'global_Rietvel150K'
_cod_original_cell_volume        1167.8(3)
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               4507742
Kinetics of CO2-Hydrate Formation from Ice Powders: Data Summary and Modeling Extended to Low Temperatures
Falenty, A.; Salamatin, A. N.; Kuhs, W. F.; The Journal of Physical Chemistry C 117 (2013) 8443–; doi:10.1021/jp310972b

data_1511799
_publ_section_title
;
 Kinetics of CO2-Hydrate Formation from Ice Powders: Data Summary and
 Modeling Extended to Low Temperatures
;
_journal_issue                   16
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              8443
_journal_paper_doi               10.1021/jp310972b
_journal_volume                  117
_journal_year                    2013
_chemical_formula_sum            'C3.665 D45.54 O30.33'
_chemical_formula_weight         620.997
_chemical_name_common            CO-hydrate
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      223
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_audit_creation_date             2012-08-27
_audit_update_record             2012-08-27
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   11.8679(2)
_cell_length_b                   11.8679
_cell_length_c                   11.8679
_cell_volume                     1671.56(3)
_diffrn_radiation_probe          neutron
_diffrn_source                   reactor/synchrotron
_diffrn_source_type              'D2B, ILL;ID31,ESRF'
_cod_data_source_file            jp310972b_si_002.cif
_cod_data_source_block           CO2D2OHYDRATE
_cod_original_cell_volume        1671.5(1)
_cod_original_sg_symbol_Hall     -P_4n_2_3
_cod_original_formula_sum        'D45.54 O30.33 C3.665'
_cod_database_code               1511799
Li-bearing tourmalines in Variscan granitic pegmatites from the Moldanubian nappes, Lower Austria Note: Sample TK3
Ertl, A.; Schuster, R.; Hughes, J. M.; Ludwig, T.; Meyer, H.-P.; Finger, F.; Dyar, M. D.; Ruschel, K.; Rossman, G. R.; Klotzli, U.; Brandstatter, F.; Lengauer, C. L.; Tillmanns, E.; European Journal of Mineralogy 24 (2012) 695–715; doi:10.1127/0935-1221/2012/0024-2203

data_9014009
_publ_section_title
;
 Li-bearing tourmalines in Variscan granitic pegmatites
 from the Moldanubian nappes, Lower Austria
 Note: Sample TK3
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              695
_journal_page_last               715
_journal_paper_doi               10.1127/0935-1221/2012/0024-2203
_journal_volume                  24
_journal_year                    2012
_chemical_compound_source
'Konigsalm, Moldanubian nappes, Lower Austria'
_chemical_formula_sum
'Al6.873 B3 F0.05 Fe1.188 H5.85 Li0.021 Mg0.819 Mn0.081 Na0.37 O30.95 Si5.958 Ti0.009 Zn0.009'
_chemical_name_mineral           Foitite
_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_length_a                   15.9537
_cell_length_b                   15.9537
_cell_length_c                   7.1448
_cell_formula_units_Z            3
_cell_volume                     1574.866
_database_code_amcsd             0019399
_exptl_crystal_density_diffrn    3.124
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.37 Fe1.188 Al6.873 Mg.819 Mn.081 Li.021 Ti.009 Zn.009 Si5.958 B3 F.05 O30.95 H5.85'
_cod_database_code               9014009
The crystal lattice of boric acid, BO3H3
Zachariasen, W. H.; Zeitschrift fur Kristallographie 88 (1934) 150–161; doi:

data_9014010
_publ_section_title
;
 The crystal lattice of boric acid, BO3H3
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              150
_journal_page_last               161
_journal_volume                  88
_journal_year                    1934
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B H3 O3'
_chemical_name_mineral           Sassolite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.50
_cell_angle_beta                 101.17
_cell_angle_gamma                120.0
_cell_length_a                   7.05
_cell_length_b                   7.05
_cell_length_c                   6.57
_cell_formula_units_Z            4
_cell_volume                     273.621
_database_code_amcsd             0018735
_exptl_crystal_density_diffrn    1.501
_cod_original_formula_sum        'B O3 H3'
_cod_database_code               9014010
High-pressure study of a natural cancrinite Note: P = 6.63 GPa
Lotti, P.; Gatta, G. D.; Rotiroti, N.; Camara, F.; American Mineralogist 97 (2012) 872–882; doi:10.2138/am.2012.4039

data_9014011
_publ_section_title
;
 High-pressure study of a natural cancrinite
 Note: P = 6.63 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              872
_journal_page_last               882
_journal_paper_doi               10.2138/am.2012.4039
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Cameroun
_chemical_formula_sum            'C0.88 H2 Al3 Ca0.438 Na3.522 O15.64 Si3'
_chemical_name_mineral           Cancrinite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.240
_cell_length_b                   12.240
_cell_length_c                   4.843
_cell_volume                     628.359
_database_code_amcsd             0019035
_exptl_crystal_density_diffrn    2.783
_cod_original_formula_sum        'Si3 Al3 O15.64 Na3.522 Ca.438 C.88 H2'
_cod_database_code               9014011
Crystal Chemistry of Some Addition Compounds of Alkali Iodates with Telluric Acid _cod_database_code 1008208
Averbuch-Pouchot M; Journal of Solid State Chemistry 49 (1983) 368–378; doi:10.1016/S0022-4596(83)80015-2

data_9014012
_publ_section_title
;
 Crystal Chemistry of Some Addition Compounds of Alkali Iodates with
 Telluric Acid
 _cod_database_code 1008208
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              368
_journal_page_last               378
_journal_paper_doi               10.1016/S0022-4596(83)80015-2
_journal_volume                  49
_journal_year                    1983
_chemical_formula_sum            'I2 K2 O12 Te'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.482
_cell_length_b                   6.482
_cell_length_c                   25.664
_cell_formula_units_Z            3
_cell_volume                     933.841
_database_code_amcsd             0016144
_exptl_crystal_density_diffrn    3.476
_cod_duplicate_entry             1008208
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Te I2 K2 O12'
_cod_database_code               9014012
_amcsd_formula_title             'H6 I2 K2 O12 Te'
The copper/arsenic system and the copper arsenide minerals
Heyding, R. D.; Despault, G. J. G.; Canadian Journal of Chemistry 38 (1960) 2477–2481; doi:10.1139/v60-335

data_9014013
_publ_section_title
;
 The copper/arsenic system and the copper arsenide minerals
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2477
_journal_page_last               2481
_journal_paper_doi               10.1139/v60-335
_journal_volume                  38
_journal_year                    1960
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As0.111 Cu0.889'
_chemical_name_mineral           Algodonite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   2.588
_cell_length_b                   2.588
_cell_length_c                   4.226
_cell_formula_units_Z            2
_cell_volume                     24.513
_database_code_amcsd             0018469
_exptl_crystal_density_diffrn    8.781
_cod_original_formula_sum        '(Cu.889 As.111)'
_cod_database_code               9014013
Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar. I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy Sample: L11, disordered model
Lussier, A. J.; Abdu, Y.; Hawthorne, F. C.; Michaelis, V. K.; Aguiar, P. M.; Kroeker, S.; The Canadian Mineralogist 49 (2011) 63–88; doi:10.3749/canmin.49.1.63

data_9014014
_publ_section_title
;
 Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar.
 I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy
 Sample: L11, disordered model
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              63
_journal_page_last               88
_journal_paper_doi               10.3749/canmin.49.1.63
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Anjanabonoina, central Madagascar'
_chemical_formula_sum
'Al7.167 B3 Ca0.441 F0.681 Fe0.027 H3.318 Li1.278 Mn0.531 Na0.471 O30.318 Pb0.025 Si6'
_chemical_name_mineral           Fluor-liddicoatite
_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_length_a                   15.8675
_cell_length_b                   15.8675
_cell_length_c                   7.1135
_cell_formula_units_Z            3
_cell_volume                     1551.069
_database_code_amcsd             0018419
_exptl_crystal_density_diffrn    3.112
_cod_original_cell_volume        1551.068
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.441 Na.471 Pb.025 Al7.167 Fe.027 Mn.531 Li1.278 Si6 B3 F.681 O30.318 H3.318'
_cod_database_code               9014014