LMucko/crystallography-open-database huggingface dataset:
Rhombohedral boron subnitride, B~13~N~2~, by X-ray powder diffraction
Kurakevych, Oleksandr O.; Solozhenko, Vladimir L.; Acta Crystallographica Section C 63 (2007) i80–i82; doi:10.1107/S0108270107037353

data_2016172
_publ_section_title
;
 Rhombohedral boron subnitride, B~13~N~2~, by X-ray powder diffraction
;
_journal_coeditor_code           SQ3084
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i80
_journal_page_last               i82
_journal_paper_doi               10.1107/S0108270107037353
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'H3 B O3'
_chemical_formula_structural     'H3 B O3'
_chemical_formula_sum            'B H3 O3'
_chemical_formula_weight         58.81
_chemical_name_common            'boric acid'
_chemical_name_systematic        ' boric acid'
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   7.0453
_cell_length_b                   7.0453
_cell_length_c                   9.600(10)
_cell_measurement_temperature    297
_cell_volume                     412.7(4)
_diffrn_ambient_temperature      297
_diffrn_measurement_device_type  'G3000 TEXT Inel'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_F_000             174
_refine_ls_goodness_of_fit_all   3.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.21
_refine_ls_shift/su_mean         0.07
_reflns_number_total             310
_cod_data_source_file            sq3084.cif
_cod_data_source_block           phase_5
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
;
_cod_original_cell_volume        412.66806
_cod_original_formula_sum        'H3 B O3'
_cod_database_code               2016172
Rhombohedral boron subnitride, B~13~N~2~, by X-ray powder diffraction
Kurakevych, Oleksandr O.; Solozhenko, Vladimir L.; Acta Crystallographica Section C 63 (2007) i80–i82; doi:10.1107/S0108270107037353

data_2016173
_publ_section_title
;
 Rhombohedral boron subnitride, B~13~N~2~, by X-ray powder diffraction
;
_journal_coeditor_code           SQ3084
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i80
_journal_page_last               i82
_journal_paper_doi               10.1107/S0108270107037353
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         BN
_chemical_formula_sum            'B N'
_chemical_formula_weight         24.82
_chemical_name_systematic        ' boron nitride'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   2.54
_cell_length_b                   2.54
_cell_length_c                   6.598(3)
_cell_measurement_temperature    297
_cell_volume                     36.865(17)
_diffrn_ambient_temperature      297
_diffrn_measurement_device_type  'G3000 TEXT Inel'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_F_000             24
_refine_ls_goodness_of_fit_all   3.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.21
_refine_ls_shift/su_mean         0.07
_reflns_number_total             310
_cod_data_source_file            sq3084.cif
_cod_data_source_block           phase_6
_cod_original_cell_volume        36.86374
_cod_database_code               2016173
Structure of 4-(9-phenanthryl)-<i>N</i>,<i>N</i>-dimethylaniline
Van Meervelt, L.; Acta Crystallographica Section C 49 (1993) 593–595; doi:10.1107/S0108270192010059

data_2016893
_publ_section_title
;
 Structure of 4-(9-phenanthryl)-<i>N</i>,<i>N</i>-dimethylaniline
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              593
_journal_page_last               595
_journal_paper_doi               10.1107/S0108270192010059
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H19 N'
_chemical_formula_weight         297.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                67.50(2)
_cell_angle_beta                 79.84(2)
_cell_angle_gamma                86.26(2)
_cell_formula_units_Z            2
_cell_length_a                   8.583(2)
_cell_length_b                   10.076(2)
_cell_length_c                   10.149(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    289
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     798.2(3)
_diffrn_measurement_device       'Siemens P4-PC'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1822
_diffrn_reflns_theta_max         50.45
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.13
_refine_ls_goodness_of_fit_obs   0.46
_refine_ls_hydrogen_treatment    refall_except_methyl_H_atoms
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1367
_refine_ls_R_factor_obs          4.0%
_refine_ls_shift/esd_max         0.064
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         3.5%
_reflns_number_observed          1367
_reflns_number_total             1678
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            li1026.cif
_cod_data_source_block           li1026_structure_1_of_1
_cod_database_code               2016893
Isostructural trigonal-bipyramidal Cu^II^ and nominally 1% Cu^II^-doped Zn^II^ complexes with N~5~ ligation
Stibrany, R. T.; Potenza, J. A.; Schugar, H. J.; Acta Crystallographica Section C 49 (1993) 1561–1564; doi:10.1107/S0108270193004275

data_2016901
_publ_section_title
;
 Isostructural trigonal-bipyramidal Cu^II^ and nominally 1%
 Cu^II^-doped Zn^II^ complexes with N~5~ ligation
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1561
_journal_page_last               1564
_journal_paper_doi               10.1107/S0108270193004275
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H28 Cl2 N6 O8 Zn1'
_chemical_formula_sum            'C16 H28 Cl2 N6 O8 Zn'
_chemical_formula_weight         568.72
_symmetry_cell_setting           monoclinic
_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                 101.867(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.7080(10)
_cell_length_b                   9.229(2)
_cell_length_c                   25.205(2)
_cell_volume                     2437.6(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.30
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      1.540(10)
_exptl_crystal_F_000             1176
_cod_data_source_file            st1040.cif
_cod_data_source_block           st1040_structure_2_of_2
_cod_original_cell_volume        2438.0(10)
_cod_original_formula_sum        'C16 H28 Cl2 N6 O8 Zn1'
_cod_database_code               2016901
Lupulin structures revisited
Molins, Elies; Coll, Josep; Acta Crystallographica Section C 65 (2009) e11–e12; doi:10.1107/S0108270108000309

data_2017003
_publ_section_title
;
 Lupulin structures revisited
;
_journal_coeditor_code           FG9000
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e11
_journal_page_last               e12
_journal_paper_doi               10.1107/S0108270108000309
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C25 H38 O8'
_chemical_formula_sum            'C25 H38 O8'
_chemical_name_common
;
Lupulin D
;
_chemical_name_systematic
;
15\a-methoxydihydroclerodin
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.114(3)
_cell_length_b                   11.289(4)
_cell_length_c                   21.103(9)
_cell_volume                     2409.5(15)
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.29
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_gt          0.037
_cod_data_source_file            fg9000.cif
_cod_data_source_block           I
_cod_original_cell_volume        2409.476
_cod_database_code               2017003
Determination of the structure of the violet pigment C~22~H~12~Cl~2~N~6~O~4~ from a non-indexed X-ray powder diagram
Schmidt, Martin U.; Ermrich, Martin; Dinnebier, Robert E.; Acta Crystallographica Section B 61 (2005) 37–45; doi:10.1107/S010876810402693X

data_2100001
_publ_section_title
;
 Determination of the structure of the violet pigment
 C~22~H~12~Cl~2~N~6~O~4~ from a non-indexed X-ray powder diagram
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               45
_journal_paper_doi               10.1107/S010876810402693X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C22 H12 Cl2 N6 O4'
_chemical_formula_sum            'C22 H12 Cl2 N6 O4'
_chemical_formula_weight         495.3
_chemical_name_common            Bis(N-methyl-imidazolono)triphendioxazine
_chemical_name_systematic
;
6,14-Dichlor-1,9-dimethyl-1,3,9,11-tetrahydro-diimidazo[4,5-b:4',5'-m]
triphendioxazin-2,10-dion
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'lattice energy minimization'
_atom_sites_solution_primary     'lattice energy minimization'
_atom_sites_solution_secondary   'lattice energy minimization'
_cell_angle_alpha                106.9467000
_cell_angle_beta                 92.9106000
_cell_angle_gamma                95.1180000
_cell_formula_units_Z            1
_cell_length_a                   4.3346000
_cell_length_b                   8.4193000
_cell_length_c                   13.9057000
_cell_volume                     481.934
_computing_structure_solution
'CRYSCA (Energy minimization, M.U. Schmidt and H. Kalkhof, 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'STOE Stadi-P, 0.7mm Capillary'
_diffrn_measurement_method       Transmission
_diffrn_radiation_monochromator  Ge-111
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           Cu-Ka
_diffrn_radiation_wavelength     1.54059
_diffrn_reflns_theta_max         17
_diffrn_reflns_theta_min         1.5
_diffrn_standards_number         0
_exptl_crystal_colour            dark_violet
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_refine_ls_hydrogen_treatment    calc
_cod_data_source_file            av5015.cif
_cod_data_source_block           calc
_cod_original_cell_volume        481.93000
_cod_database_code               2100001
Anti-KSbF~6~ structure of CaTbF~6~ and CdTbF~6~: a confirmation of the singular crystal chemistry of Tb^4+^ in fluorides
Josse, Michaël; Dubois, Marc; El-Ghozzi, Malika; Cellier, Joël; Avignant, Daniel; Acta Crystallographica, Section B: Structural Science 61 (2005) 1–10; doi:10.1107/s0108768104026928

data_2100002
_publ_section_title
;
 Anti-KSbF~6~ structure of CaTbF~6~ and CdTbF~6~:
 a confirmation of the singular crystal chemistry of Tb^4+^ in fluorides
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.1107/s0108768104026928
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          CaTbF6
_chemical_formula_moiety         F6CaTb
_chemical_formula_structural     CaTbF6
_chemical_formula_sum            'Ca F6 Tb'
_chemical_formula_weight         312.99
_space_group_IT_number           84
_space_group_name_Hall           '-P 4c'
_space_group_name_H-M_alt        'P 42/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.26960(10)
_cell_length_b                   5.26960(10)
_cell_length_c                   7.7105(2)
_cell_measurement_temperature    293
_cell_volume                     214.106(8)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    4.85
_cod_original_formula_sum        'F6 Ca Tb'
_cod_database_code               2100002
Anti-KSbF~6~ structure of CaTbF~6~ and CdTbF~6~: a confirmation of the singular crystal chemistry of Tb^4+^ in fluorides
Josse, Michaël; Dubois, Marc; El-Ghozzi, Malika; Cellier, Joël; Avignant, Daniel; Acta Crystallographica, Section B: Structural Science 61 (2005) 1–10; doi:10.1107/s0108768104026928

data_2100003
_publ_section_title
;
 Anti-KSbF~6~ structure of CaTbF~6~ and CdTbF~6~:
 a confirmation of the singular crystal chemistry of Tb^4+^ in fluorides
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.1107/s0108768104026928
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          CdTbF6
_chemical_formula_moiety         F6CdTb
_chemical_formula_structural     CdTbF6
_chemical_formula_sum            'Cd F6 Tb'
_chemical_formula_weight         385.33
_space_group_IT_number           84
_space_group_name_Hall           '-P 4c'
_space_group_name_H-M_alt        'P 42/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.18770(2)
_cell_length_b                   5.18770(2)
_cell_length_c                   7.69451(3)
_cell_measurement_temperature    293
_cell_volume                     207.0770(10)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    6.18
_cod_depositor_comments
;
 Correcting the _atom_site_type_symbol data item value by changing it
 from 'Ca' to 'Cd' after consulting the original publication.

 Antanas Vaitkus,
 2018-04-20
;
_cod_original_formula_sum        'F6 Cd Tb'
_cod_database_code               2100003
Crystal structure study of a β'-copper vanadium bronze, Cu~x~V~2~O~5~ (x= 0.63), by X-ray and convergent beam electron diffraction
Streltsov, Victor A.; Nakashima, Philip N. H.; Sobolev, Alexandre N.; Ozerov, Ruslan P.; Acta Crystallographica, Section B: Structural Science 61 (2005) 17–24; doi:10.1107/s0108768104027739

data_2100004
_publ_section_title
;
 Crystal structure study of a \b'-copper vanadium bronze, Cu~x~V~2~O~5~
 (x= 0.63), by X-ray and convergent beam electron diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              17
_journal_page_last               24
_journal_paper_doi               10.1107/s0108768104027739
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'Cu0.63 O5 V2'
_chemical_formula_weight         221.59
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.000(9)
_cell_angle_beta                 105.585(6)
_cell_angle_gamma                90.000(9)
_cell_formula_units_Z            6
_cell_length_a                   15.1000(10)
_cell_length_b                   3.6382(2)
_cell_length_c                   10.0595(7)
_cell_measurement_temperature    9.6(5)
_cell_volume                     532.32(6)
_diffrn_ambient_temperature      9.6(5)
_exptl_crystal_density_diffrn    4.147
_cod_original_sg_symbol_Hall     -c_2y
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2100004
In-situ high-pressure crystallization and compression of halogen contacts in dichloromethane
Marcin Podsiad{λ}o; Kamil F. Dziubek; Andrzej Katrusiak; Acta Crystallographica, Section B 61 (2005) 595–600; doi:10.1107/S0108768105017374

data_2100014
_publ_section_title
;
In-situ high-pressure crystallization and compression
of halogen contacts in dichloromethane
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              595
_journal_page_last               600
_journal_paper_doi               10.1107/S0108768105017374
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C H2 Cl2'
_chemical_formula_sum            'C H2 Cl2'
_chemical_formula_weight         84.93
_chemical_melting_point          176
_chemical_name_common            dichloromethane
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9840(10)
_cell_length_b                   7.863(2)
_cell_length_c                   9.357(2)
_cell_measurement_pressure       1.33(5)E6
_cell_measurement_temperature    293(2)
_cell_volume                     293.12(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.920
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2100014
In-situ high-pressure crystallization and compression of halogen contacts in dichloromethane
Marcin Podsiad{λ}o; Kamil F. Dziubek; Andrzej Katrusiak; Acta Crystallographica, Section B 61 (2005) 595–600; doi:10.1107/S0108768105017374

data_2100015
_publ_section_title
;
In-situ high-pressure crystallization and compression
of halogen contacts in dichloromethane
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              595
_journal_page_last               600
_journal_paper_doi               10.1107/S0108768105017374
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C H2 Cl2'
_chemical_formula_sum            'C H2 Cl2'
_chemical_formula_weight         84.93
_chemical_melting_point          176
_chemical_name_common            dichloromethane
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9240(10)
_cell_length_b                   7.793(2)
_cell_length_c                   9.335(2)
_cell_measurement_pressure       1.63(5)E6
_cell_measurement_temperature    293(2)
_cell_volume                     285.46(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.972
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2100015
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100016
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C18 H26 O'
_chemical_formula_sum            'C18 H26 O'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                75.71
_cell_angle_beta                 73.51
_cell_angle_gamma                74.46
_cell_formula_units_Z            4
_cell_length_a                   9.8830
_cell_length_b                   11.5790
_cell_length_c                   15.0890
_cell_volume                     1567.671
_cod_data_source_file            bk0148.cif
_cod_data_source_block           ABEGET
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100016