LMucko/crystallography-open-database huggingface dataset:
Refinement of the crystal structure of five ternary arsenides, YCuAs~2~, TbCuAs~2~, DyCuAs~2~, ErCuAs~2~ and TmCuAs~2~
Jemetio Feudjio, Jean-Paul; Doert, Thomas; Böttcher, Peter; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 455–457; doi:

data_8100828
_publ_section_title
;
Refinement of the crystal structure of five ternary arsenides, YCuAs~2~, 
TbCuAs~2~, DyCuAs~2~, ErCuAs~2~ and TmCuAs~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              455
_journal_page_last               457
_journal_volume                  217
_journal_year                    2002
_chemical_formula_sum            'As2 Cu Tm'
_chemical_formula_weight         382.31
_chemical_name_common            'thulium copper diarsenide'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.854(1)
_cell_length_b                   3.854(1)
_cell_length_c                   9.778(3)
_cell_measurement_temperature    295(2)
_cell_volume                     145.15(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    8.747
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               8100828
Crystal structure of tetrapotassium dihydrogen tetratungsteno heptamolybdeno mononickel monoaquasilicate hydrate, K~4~H~2~[SiW~4~Mo~7~Ni(H~2~O)O~39~] · 13H~2~O
Yu, Shu-Yuan; Lu, Jia-Xing; Shan, Yong-Kui; He, Ming-Yuan; Dai, Li-Yi; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 449–450; doi:

data_8100829
_publ_section_title
;
Crystal structure of tetrapotassium dihydrogen tetratungsteno heptamolybdeno 
mononickel monoaquasilicate hydrate, K~4~H~2~[SiW~4~Mo~7~Ni(H~2~O)O~39~] 
&#x00B7; 13H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              449
_journal_page_last               450
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural
'K4 H2 [SiW4 Mo7 Ni(H2 O)O39] &#x00B7; 13H2 O'
_chemical_formula_sum            'H30 K4 Mo7 Ni O53 Si W4'
_chemical_formula_weight         2498.18
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.105(5)
_cell_length_b                   14.105(5)
_cell_length_c                   12.476(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2482.3(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.342
_cod_original_formula_sum        'H30 K4 Mo7 Ni1 O53 Si1 W4'
_cod_database_code               8100829
Crystal structure of 4-ethyl-3,5-dimethyl-2,4,6-triphenyl-4H-thiopyran, C~27~H~26~S and of 4-tert-butyl-3,5-dimethyl-2,4,6-triphenyl-4H-thiopyran, C~29~H~30~S
Rahmani, Hossein; Taeb, Abbas; Tadjarodi, Azadeh; Pirelahi, Hooshang; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 47–50; doi:

data_8100830
_publ_section_title
;
Crystal structure of 4-ethyl-3,5-dimethyl-2,4,6-triphenyl-4H-thiopyran, 
C~27~H~26~S and of 4-tert-butyl-3,5-dimethyl-2,4,6-triphenyl-4H-thiopyran, 
C~29~H~30~S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              47
_journal_page_last               50
_journal_volume                  216
_journal_year                    2001
_chemical_formula_iupac          'C27 H26 S'
_chemical_formula_sum            'C27 H26 S'
_chemical_formula_weight         382.572
_chemical_melting_point          412.5(5)
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   11.9080(9)
_cell_length_b                   11.9649(9)
_cell_length_c                   30.1603(2)
_cell_measurement_temperature    295
_cell_volume                     4296.6(6)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.1826
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '412-413' was changed to '412.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8100830
Crystal structure of 4-ethyl-3,5-dimethyl-2,4,6-triphenyl-4H-thiopyran, C~27~H~26~S and of 4-tert-butyl-3,5-dimethyl-2,4,6-triphenyl-4H-thiopyran, C~29~H~30~S
Rahmani, Hossein; Taeb, Abbas; Tadjarodi, Azadeh; Pirelahi, Hooshang; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 47–50; doi:

data_8100831
_publ_section_title
;
Crystal structure of 4-ethyl-3,5-dimethyl-2,4,6-triphenyl-4H-thiopyran, 
C~27~H~26~S and of 4-tert-butyl-3,5-dimethyl-2,4,6-triphenyl-4H-thiopyran, 
C~29~H~30~S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              47
_journal_page_last               50
_journal_volume                  216
_journal_year                    2001
_chemical_formula_iupac          C29H30S
_chemical_formula_sum            'C29 H30 S'
_chemical_formula_weight         410.626
_chemical_melting_point          419.5(5)
_space_group_IT_number           14
_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                90.0000
_cell_angle_beta                 90.5367(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.6745(7)
_cell_length_b                   13.1767(10)
_cell_length_c                   20.4932(7)
_cell_measurement_temperature    295
_cell_volume                     2345.9(3)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.1644
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '419-420' was changed to '419.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100831
Crystal structure of (3aS-cis)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo [2,3-b]indol-5-yl 3,4-dihydro-2(1H)-isoquinolinecarboxylate, C~23~H~27~N~3~O~2~
Eriksson, Lars; Wadsten, Tommy; Werner, Per-Erik; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 145–146; doi:

data_8100832
_publ_section_title
;Crystal structure of
 (3aS-cis)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo
[2,3-b]indol-5-yl
 3,4-dihydro-2(1H)-isoquinolinecarboxylate, C~23~H~27~N~3~O~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              145
_journal_page_last               146
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C23 H27 N3 O2'
_chemical_formula_weight         377.48
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.877(17)
_cell_length_b                   11.574(5)
_cell_length_c                   19.72(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2026(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.238
_cod_database_code               8100832
Crystal structure of (2S,7R)-N-benzhydryl-2-(1'-hydroxyethyl)-6-phenyl- 5,6-dehydromorpholin-3-one, C~25~H~23~NO~3~
Tinant, Bernard; Declercq, Jean-Paul; Cérésiat, Marcel; Marchand-Brynaert, Jacqueline; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 51–52; doi:10.1524/ncrs.2001.216.14.51

data_8100833
_publ_section_title
;
Crystal structure of (2S,7R)-N-benzhydryl-2-(1'-hydroxyethyl)-6-phenyl-
5,6-dehydromorpholin-3-one, C~25~H~23~NO~3~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              51
_journal_page_last               52
_journal_paper_doi               10.1524/ncrs.2001.216.14.51
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C25 H23 N O3'
_chemical_formula_weight         385.44
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.804(3)
_cell_length_b                   11.005(4)
_cell_length_c                   21.222(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2056.2(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.245
_cod_database_code               8100833
Crystal structure of (6R,7S)-N-benzhydryl-6-hydroxy-7-methyl-2-tert- butyl-4,5,6,7-tetrahydro-4-aza-oxepin-5-one, C~23~H~27~NO~3~
Tinant, Bernard; Declercq, Jean-Paul; Cérésiat, Marcel; Marchand-Brynaert, Jacqueline; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 53–54; doi:

data_8100834
_publ_section_title
;
Crystal structure of (6R,7S)-N-benzhydryl-6-hydroxy-7-methyl-2-tert-
butyl-4,5,6,7-tetrahydro-4-aza-oxepin-5-one, C~23~H~27~NO~3~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              53
_journal_page_last               54
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C23 H27 N O3'
_chemical_formula_weight         365.46
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.71(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.153(6)
_cell_length_b                   9.754(3)
_cell_length_c                   13.682(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2060.9(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.178
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               8100834
Crystal structure of bis(2-phenoxyethyl) diselenide, C~16~H~18~O~2~Se~2~
Laitinen, Risto S.; Oilunkaniemi, Raija; Ahlgren, Markku; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 55–56; doi:

data_8100835
_publ_section_title
;
Crystal structure of bis(2-phenoxyethyl) diselenide, C~16~H~18~O~2~Se~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              55
_journal_page_last               56
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C16 H18 O2 Se2'
_chemical_formula_sum            'C16 H18 O2 Se2'
_chemical_formula_weight         400.22
_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                90.00
_cell_angle_beta                 96.9610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8695(2)
_cell_length_b                   5.45460(10)
_cell_length_c                   20.1581(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1513.77(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.756
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100835
Crystal structure of 7-chloropyrrolo[1,2-b][1,2,5]benzothiadiazepin-10(11H)-one-5,5-dioxide, C~11~H~7~N~2~O~3~ClS
Ettorre, Alessandro; Sivestri, Romano; Artico, Marino; Massa, Silvio; La Colla, Paolo; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 57–58; doi:10.1524/ncrs.2001.216.14.57

data_8100836
_publ_section_title
;
 Crystal structure of
 7-chloropyrrolo[1,2-b][1,2,5]benzothiadiazepin-10(11H)-one-5,5-dioxide,
 C~11~H~7~N~2~O~3~ClS
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              57
_journal_page_last               58
_journal_paper_doi               10.1524/ncrs.2001.216.14.57
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C11 H7 N2 O3 Cl S'
_chemical_formula_sum            'C11 H7 Cl N2 O3 S'
_chemical_formula_weight         282.70
_chemical_name_systematic
;
 8-chloro-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.69(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.066(9)
_cell_length_b                   21.069(5)
_cell_length_c                   7.663(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1138.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.649
_refine_ls_R_factor_obs          0.049
_refine_ls_wR_factor_obs         0.060
_cod_depositor_comments
;
 Correcting the space group by changing it from 'P 1 1 21/b' to 'P 1 21/a 1'
 after consulting the original publication.

 Antanas Vaitkus,
 2018-01-28

The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C11 H7 N2 O3 Cl S'
_cod_database_code               8100836
Crystal structure of cadaverine (1,5-pentanediamine)hexachlorotellurate (IV), [C~5~N~2~H~16~][TeCl~6~]
Baldé, Lamine; Julien, René; Silvestre, Jean-Pierre; Jouan, Michel; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 59–60; doi:

data_8100837
_publ_section_title
;
Crystal structure of cadaverine (1,5-pentanediamine)hexachlorotellurate 
(IV), [C~5~N~2~H~16~][TeCl~6~]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              59
_journal_page_last               60
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C5 H16 Te1 Cl6 N2'
_chemical_formula_structural     '[Te Cl6] (C5 N2 H16)'
_chemical_formula_sum            'C5 H16 Cl6 N2 Te'
_chemical_formula_weight         444.513
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.680(1)
_cell_length_b                   12.146(2)
_cell_length_c                   21.517(6)
_cell_measurement_temperature    295
_cell_volume                     3052(1)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.93
_refine_ls_R_factor_obs          0.0268
_refine_ls_wR_factor_obs         0.0270
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '295K' was changed to '295' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P b c a'
_cod_original_formula_sum        'C5 H16 Te1 Cl6 N2'
_cod_database_code               8100837
Crystal structure of bis(2,2'-bipyridyl)-bis(2-chloro-4-nitrophenolato)- cadmium(II), C~32~H~22~CdCl~2~N~6~O~6~
Evans, Cara C.; Le Fur, Yvette; Masse, René; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 61–62; doi:

data_8100838
_publ_section_title
;
Crystal structure of bis(2,2'-bipyridyl)-bis(2-chloro-4-nitrophenolato)-
cadmium(II), C~32~H~22~CdCl~2~N~6~O~6~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              61
_journal_page_last               62
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C32 H22 Cd Cl2 N6 O6 '
_chemical_formula_sum            'C32 H22 Cd Cl2 N6 O6'
_chemical_formula_weight         769.88
_chemical_name_systematic
;
bis(2,2'-bipyridyl) bis(2-chloro-4-nitrophenolate) cadmium(II)
;
_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'
_cell_angle_alpha                104.897(10)
_cell_angle_beta                 93.845(10)
_cell_angle_gamma                108.979(10)
_cell_formula_units_Z            2
_cell_length_a                   9.548(2)
_cell_length_b                   11.235(2)
_cell_length_c                   16.844(3)
_cell_measurement_temperature    296.2
_cell_volume                     1628.6(6)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.570
_cod_original_formula_sum        'C32 H22 Cd Cl2 N6 O6 '
_cod_database_code               8100838
Crystal structure of cesium 4,6-dinitroresorcinolate, CsC~6~H~3~O~2~ (NO~3~)~2~
Kolev, Tsonko; Kleb, Dirk Christian; Denitsa, Yancheva; Schürmann, Markus; Preut, Hans; Bleckmann, Paul; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 63–64; doi:

data_8100839
_publ_section_title
;
Crystal structure of cesium 4,6-dinitroresorcinolate, CsC~6~H~3~O~2~
(NO~3~)~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              63
_journal_page_last               64
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C6 H3 Cs N2 O6'
_chemical_formula_sum            'C6 H3 Cs N2 O6'
_chemical_formula_weight         332.01
_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                92.183(13)
_cell_angle_beta                 111.815(16)
_cell_angle_gamma                107.638(15)
_cell_formula_units_Z            2
_cell_length_a                   7.1141(16)
_cell_length_b                   7.5721(10)
_cell_length_c                   9.3142(16)
_cell_measurement_temperature    291(1)
_cell_volume                     437.39(17)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    2.521
_cod_database_code               8100839
Crystal structure of 4-benzoylpyridinium-1-squarate, C~16~H~9~NO~4~
Kolev, Tsonko; Yancheva, Denitsa; Kleb, D.-Chr.; Schürmann, Markus; Preut, Hans; Bleckmann, Paul; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 65–66; doi:

data_8100840
_publ_section_title
;
Crystal structure of 4-benzoylpyridinium-1-squarate, C~16~H~9~NO~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              65
_journal_page_last               66
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C16 H9 N O4'
_chemical_formula_weight         279.24
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6707(14)
_cell_length_b                   8.1155(9)
_cell_length_c                   10.4940(10)
_cell_measurement_temperature    291(1)
_cell_volume                     1249.4(2)
_diffrn_ambient_temperature      291(1)
_exptl_crystal_density_diffrn    1.485
_cod_database_code               8100840