LMucko/crystallography-open-database huggingface dataset:
Ab Initio Structure Determination of Lanthanum Cyclo-tetratungstate alpha-La2W2O9 from X-ray and Neutron Powder Diffraction
Laligant, Y; Le Bail, A; Goutenoire, F; Journal of Solid State Chemistry 159 (2001) 223–227; doi:10.1006/jssc.2001.9189

data_1507758
_publ_section_title
;
 Ab Initio Structure Determination of Lanthanum Cyclo-tetratungstate
 alpha-La2W2O9 from X-ray and Neutron Powder Diffraction
;
_journal_name_full
;
Journal of Solid State Chemistry
;
_journal_page_first              223
_journal_page_last               227
_journal_paper_doi               10.1006/jssc.2001.9189
_journal_volume                  159
_journal_year                    2001
_chemical_formula_sum            'La2 O9 W2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.367(1)
_cell_angle_beta                 94.715(1)
_cell_angle_gamma                70.286(1)
_cell_formula_units_Z            2
_cell_length_a                   7.2489(1)
_cell_length_b                   7.2878(1)
_cell_length_c                   7.0435(1)
_cell_measurement_temperature    293(2)
_cell_volume                     347.729(9)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_source         neutron
_diffrn_radiation_wavelength     1.5939
_cod_data_source_file            La2W2O9.cif
_cod_data_source_block           La2W2O9
_cod_database_code               1507758
Fluorocomplexes of niobium IV - Part V* the magnetic structure of MnNbF6
Bizot, D.; Chassaing, J.; Pannetier, J.; Leblanc, M.; Le Bail, A.; Ferey, G.; Solid State Communications 58 (1986) 71–74; doi:10.1016/0038-1098(86)90890-2

data_1507759
_publ_section_title
;
 Fluorocomplexes of niobium IV - Part V* the magnetic structure of MnNbF6
;
_journal_issue                   1
_journal_name_full               'Solid State Communications'
_journal_page_first              71
_journal_page_last               74
_journal_paper_doi               10.1016/0038-1098(86)90890-2
_journal_volume                  58
_journal_year                    1986
_chemical_formula_sum            'F6 Mn Nb'
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_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_formula_units_Z            3
_cell_length_a                   5.385(1)
_cell_length_b                   5.385(1)
_cell_length_c                   14.399(1)
_cell_measurement_temperature    4.2
_cell_volume                     361.60(10)
_diffrn_ambient_temperature      4.2
_diffrn_radiation_source         neutron
_diffrn_radiation_wavelength     1.909
_cod_data_source_file            MnNbF6.cif
_cod_data_source_block           MnNbF6
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1507759
A highly crystalline microporous hybrid organic-inorganic aluminosilicate resembling the AFI-type zeolite
Bellussi, Giuseppe; Millini, Roberto; Montanari, Erica; Carati, Angela; Rizzo, Caterina.; Parker, jr, Wallace O'Neil; Cruciani, Giuseppe; de Angelis, Alberto; Bonoldi, Lucia; Zanardi, Stefano; Chem.Commun. 48 (2012) 7356–; doi:10.1039/c2cc33417h

data_7108015
_publ_section_title
;
 A highly crystalline microporous hybrid organic-inorganic aluminosilicate
 resembling the AFI-type zeolite
;
_journal_name_full               Chem.Commun.
_journal_page_first              7356
_journal_paper_doi               10.1039/c2cc33417h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_analytical     Na19.2B1.0Si29.3Al24(C6H4)14.2O91.2.48H2O
_chemical_formula_structural     H10.2Na13.8Si24Al24(C6H4)12O9662H2O
_chemical_formula_sum            'C9 Al3 Na1.726 O19.675 Si3'
_chemical_formula_weight         627.7
_chemical_name_systematic        ' ?'
_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                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            8
_cell_length_a                   14.21306(3)
_cell_length_b                   14.21306
_cell_length_c                   27.2081(1)
_cell_measurement_temperature    298
_cell_volume                     4759.97(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4959
_diffrn_source                   'ESRF station ID-31'
_pd_char_colour                  white
_pd_prep_pressure                0.0001
_pd_prep_temperature             298
_pd_proc_ls_prof_R_factor        0.0460
_pd_proc_ls_prof_wR_expected     0.0216
_pd_proc_ls_prof_wR_factor       0.0640
_refine_ls_goodness_of_fit_all   3.0
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_restraints     26
_refine_ls_R_Fsqd_factor         0.14085
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            c2cc33417h.txt
_cod_data_source_block           ECS-14
_cod_original_cell_volume        4759.97(3)
_cod_database_code               7108015
Crystalline Phases Related to the Icosahedral AI-Li-Cu Phase: a Single-Crystal X-ray Diffraction Study of the Hexagonal Z-Al59Cu5Li26Mg10 Phase
Le Bail, A; Leblanc, M; Audier, M; Acta Crystallographica B 47 (1991) 451–457; doi:10.1107/S0108768191002306

data_2105092
_publ_section_title
;
 Crystalline Phases Related to the Icosahedral AI-Li-Cu Phase: a
 Single-Crystal X-ray Diffraction Study of the Hexagonal Z-Al59Cu5Li26Mg10
 Phase
;
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              451
_journal_page_last               457
_journal_paper_doi               10.1107/S0108768191002306
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'Al0.59 Cu0.05 Li0.26 Mg0.1'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_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_formula_units_Z            272
_cell_length_a                   14.116(3)
_cell_length_b                   14.116(3)
_cell_length_c                   28.235(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4872.4(18)
_diffrn_ambient_temperature      293(2)
_cod_data_source_file            icosahedral-Z.cif
_cod_data_source_block           icosahedral-Z
_cod_original_sg_symbol_H-M      'P 63/mmc'
_cod_original_formula_sum        'Al0.59 Cu0.05 Li0.26 Mg0.10'
_cod_database_code               2105092
Crystalline phases related to the icosahedral AI-Li-Cu Phase: a single-crystal X-ray diffraction study of the tetragonal t-Al56(Cu,Zn)11Li33 phase
Leblanc, M.; Le Bail, A.; Audier, M.; Physica B: Condensed Matter 173 (1991) 329–355; doi:10.1016/0921-4526(91)90099-Z

data_1507760
_publ_section_title
;
 Crystalline phases related to the icosahedral AI-Li-Cu Phase: a
 single-crystal X-ray diffraction study of the tetragonal
 t-Al56(Cu,Zn)11Li33 phase
;
_journal_issue                   3
_journal_name_full               'Physica B: Condensed Matter'
_journal_page_first              329
_journal_page_last               355
_journal_paper_doi               10.1016/0921-4526(91)90099-Z
_journal_volume                  173
_journal_year                    1991
_chemical_formula_sum            'Al56 Cu11 Li33 Zn11'
_space_group_IT_number           131
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            9
_cell_length_a                   14.05(3)
_cell_length_b                   14.05(3)
_cell_length_c                   83.14(6)
_cell_measurement_temperature    293(2)
_cell_volume                     16412(5)
_diffrn_ambient_temperature      293(2)
_cod_data_source_file            icosahedral-TAU.cif
_cod_data_source_block           icosahedral-tau
_cod_original_sg_symbol_H-M      'P 42/mmc'
_cod_original_formula_sum        'Al56 (Cu,Zn)11 Li33'
_cod_database_code               1507760
Structure Determination of La18W10O57
Chambrier, M H; Le Bail, A; Kodjikian, S; Suard, E; Goutenoire, F; Inorganic Chemistry 48 (2009) 6566–6572; doi:10.1021/ic9005482

data_4327495
_publ_section_title
;
 Structure Determination of La18W10O57
;
_journal_name_full
;
Inorganic Chemistry
;
_journal_page_first              6566
_journal_page_last               6572
_journal_paper_doi               10.1021/ic9005482
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'La18 O57 W10'
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            2
_cell_length_a                   9.0448(1)
_cell_length_b                   9.0448(1)
_cell_length_c                   32.6846(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2315.64(4)
_diffrn_ambient_temperature      293(2)
_cod_data_source_file            La18W10O57.cif
_cod_data_source_block           La18W10O57
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -6 2 C'
_cod_database_code               4327495
Ab initio structure determination of theta-KAlF4 with edge-sharing AlF6 octahedra
Le Bail, A; Powder Diffraction 24 (2009) 185–190; doi:10.1154/1.3194692

data_1507761
_publ_section_title
;
 Ab initio structure determination of theta-KAlF4 with edge-sharing AlF6
 octahedra
;
_journal_issue                   3
_journal_name_full               'Powder Diffraction'
_journal_page_first              185
_journal_page_last               190
_journal_paper_doi               10.1154/1.3194692
_journal_volume                  24
_journal_year                    2009
_chemical_compound_source
;
Thermal decomposition of K2(H5O2)Al2F9
Le Bail, A., Duroy, H. and Fourquet, J.L. (1992).
J. Solid State Chem. 98, 151-158.
;
_chemical_formula_moiety         'Al F4, K'
_chemical_formula_sum            'Al F4 K'
_chemical_formula_weight         142.08
_chemical_name_common            'potassium tetrafluoroaluminate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   8.3242(3)
_cell_length_b                   7.2502(3)
_cell_length_c                   11.8875(4)
_cell_measurement_temperature    293
_cell_volume                     717.44(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Philips PW1230 horizontal goniometer'
_diffrn_measurement_method       'Bragg Brentano'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           X-ray
_diffrn_source                   'conventional X-ray tube'
_exptl_crystal_density_diffrn    2.631
_pd_char_colour                  white
_pd_char_particle_morphology     nanoneedles
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        5751
_pd_meas_scan_method             step
_pd_spec_mounting
; 
vertical sample holder
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_number_parameters     55
_refine_ls_number_reflns         580
_refine_ls_number_restraints     6
_refine_ls_R_I_factor            4.9679
_cod_data_source_file            kalf4.cif
_cod_data_source_block           KAlF4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               1507761
Distorted chiolite crystal structures of alpha-Na5M3F14 (M=Cr,Fe,Ga) studied by X-ray powder diffraction
Le Bail, A; Mercier, A M; Powder Diffraction 18 (2003) 128–134; doi:10.1154/1.1556990

data_1507762
_publ_section_title
;
 Distorted chiolite crystal structures of alpha-Na5M3F14 (M=Cr,Fe,Ga)
 studied by X-ray powder diffraction
;
_journal_name_full
;
Powder Diffraction
;
_journal_page_first              128
_journal_page_last               134
_journal_paper_doi               10.1154/1.1556990
_journal_volume                  18
_journal_year                    2003
_chemical_formula_sum            'F14 Ga3 Na5'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.6640(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   10.4052(1)
_cell_length_b                   7.2251(1)
_cell_length_c                   7.2689(1)
_cell_measurement_temperature    293(2)
_cell_volume                     546.429(12)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(2)
_cod_data_source_file            Na5Ga3F14.cif
_cod_data_source_block           Na5Ga3F14
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1507762
Distorted chiolite crystal structures of alpha-Na5M3F14 (M=Cr,Fe,Ga) studied by X-ray powder diffraction
Le Bail, A; Mercier, A M; Powder Diffraction 18 (2003) 128–134; doi:10.1154/1.1556990

data_1507763
_publ_section_title
;
 Distorted chiolite crystal structures of alpha-Na5M3F14 (M=Cr,Fe,Ga)
 studied by X-ray powder diffraction
;
_journal_name_full
;
Powder Diffraction
;
_journal_page_first              128
_journal_page_last               134
_journal_paper_doi               10.1154/1.1556990
_journal_volume                  18
_journal_year                    2003
_chemical_formula_sum            'Cr3 F14 Na5'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.6753(7)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   10.5096(3)
_cell_length_b                   7.2253(2)
_cell_length_c                   7.2713(2)
_cell_measurement_temperature    293(2)
_cell_volume                     552.11(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(2)
_cod_data_source_file            Na5Cr3F14.cif
_cod_data_source_block           Na5Cr3F14
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1507763
Distorted chiolite crystal structures of alpha-Na5M3F14 (M=Cr,Fe,Ga) studied by X-ray powder diffraction
Le Bail, A; Mercier, A M; Powder Diffraction 18 (2003) 128–134; doi:10.1154/1.1556990

data_1507764
_publ_section_title
;
 Distorted chiolite crystal structures of alpha-Na5M3F14 (M=Cr,Fe,Ga)
 studied by X-ray powder diffraction
;
_journal_name_full
;
Powder Diffraction
;
_journal_page_first              128
_journal_page_last               134
_journal_paper_doi               10.1154/1.1556990
_journal_volume                  18
_journal_year                    2003
_chemical_formula_sum            'F14 Fe3 Na5'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.799(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   10.4342(7)
_cell_length_b                   7.3418(6)
_cell_length_c                   7.4023(6)
_cell_measurement_temperature    293(2)
_cell_volume                     567.00(8)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(2)
_cod_data_source_file            Na5Fe3F14.cif
_cod_data_source_block           Na5Fe3F14
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1507764
A new 1D hybrid fluoroaluminate templated by an original tetramine
Adil, K; Le Bail, A; Dujardin, G; Maisonneuve, V; Polyhedron 26 (2007) 2493–2497; doi:10.1016/j.poly.2006.12.041

data_1507765
_publ_section_title
;
 A new 1D hybrid fluoroaluminate templated by an original tetramine
;
_journal_name_full               Polyhedron
_journal_page_first              2493
_journal_page_last               2497
_journal_paper_doi               10.1016/j.poly.2006.12.041
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C6 H20 Al2 F10 N4'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 128.777(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   8.5280(7)
_cell_length_b                   7.3938(6)
_cell_length_c                   13.2368(11)
_cell_measurement_temperature    293(2)
_cell_volume                     650.67(9)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(2)
_cod_data_source_file            H4ten-Al.cif
_cod_data_source_block           H4ten-Al
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C6 N4 H20 Al2 F10'
_cod_database_code               1507765
Crystal structure of NaAlF4, a new aristotype
Le Bail, A; Powder Diffraction 24 (2009) 301–305; doi:10.1154/1.3257603

data_1507767
_publ_section_title
;
 Crystal structure of NaAlF4, a new aristotype
;
_journal_issue                   4
_journal_name_full               'Powder Diffraction'
_journal_page_first              301
_journal_page_last               305
_journal_paper_doi               10.1154/1.3257603
_journal_volume                  24
_journal_year                    2009
_chemical_formula_sum            'Al F4 Na'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   3.6121(3)
_cell_length_b                   14.9520(12)
_cell_length_c                   5.2692(4)
_cell_measurement_temperature    293(2)
_cell_volume                     284.58(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           X-ray
_diffrn_source_target            Cu
_cod_data_source_file            NaAlF4.cif
_cod_data_source_block           NaAlF4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (6 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'Al1 F4 Na1'
_cod_database_code               1507767
Preparation, Crystal Structure, and Properties of Barium Pernitride, BaN2
Grigori V. Vajenine; Gudrun Auffermann; Yurii Prots; Walter Schnelle; Reinhard K. Kremer; Arndt Simon; Rüdiger Kniep; Inorganic Chemistry 40 (2001) 4866–4870; doi:10.1021/ic010263+

data_4327588
_publ_contact_author             'R. Kniep'
_publ_contact_author_email       kniep@cpfs.mpg.de
_publ_contact_author_fax         +49-351-46463002
_publ_contact_author_phone       +49-351-46463001
_publ_section_title
;
 Preparation, Crystal Structure, and Properties of Barium Pernitride, BaN2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4866
_journal_page_last               4870
_journal_paper_doi               10.1021/ic010263+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Ba N2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2001-03-15T19:18
_audit_update_record             ' 2001-03-15T19:18:56   ?'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.864(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.1712(1)
_cell_length_b                   4.3946(1)
_cell_length_c                   7.2362(1)
_cell_measurement_temperature    295
_cell_measurement_theta_max      44.964
_cell_measurement_theta_min      11.994
_cell_volume                     220.415(7)
_diffrn_ambient_temperature      295
_diffrn_detector                 PSD
_diffrn_measurement_device       'STADI-P STOE'
_diffrn_measurement_method       PSD
_diffrn_radiation_type           'X-ray, CuK alpha 1'
_diffrn_radiation_wavelength     1.54060
_pd_block_id                     BaN2
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        99.64
_pd_meas_2theta_range_min        8.0
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        89.927
_pd_proc_2theta_range_min        23.989
_pd_proc_ls_prof_R_factor        .140
_reflns_d_resolution_high        3.7065
_reflns_d_resolution_low         1.0900
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_cod_data_source_file            ic0102632B_1.cif
_cod_data_source_block           BaN2
_cod_original_cell_volume        220.42(1)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4327588
_pd_instr_radiation_probe        X-ray
_pd_proc_ls_prof_r_factor_on_i   .089