LMucko/crystallography-open-database huggingface dataset:
Crystal structure of catena-adipato-O,O'-diaquacopper(II), Cu(C~6~H~8~O~4~) (H~2~O)~2~
Zheng, Yue-Qing; Pan, Ai-Ya; Lin, Jian-Li; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 263–264; doi:

data_8100940
_publ_section_title
;
Crystal structure of catena-adipato-O,O'-diaquacopper(II), Cu(C~6~H~8~O~4~)
(H~2~O)~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              263
_journal_page_last               264
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Cu(C6 H8 O4)(H2 O)2'
_chemical_formula_sum            'C6 H12 Cu O6'
_chemical_formula_weight         243.70
_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                84.34(2)
_cell_angle_beta                 87.080(10)
_cell_angle_gamma                83.45(2)
_cell_formula_units_Z            1
_cell_length_a                   3.8610(10)
_cell_length_b                   4.9280(10)
_cell_length_c                   11.326(2)
_cell_measurement_temperature    293(2)
_cell_volume                     212.88(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.901
_cod_database_code               8100940
Crystal structure of triaquasebacatomanganese(II), Mn(H~2~O)~3~(C~10~H~16~O~4~)
Zheng, Yue-Qing; Zhou, Su-Qin; Lin, Jian-Li; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 265–266; doi:

data_8100941
_publ_section_title
;
Crystal structure of triaquasebacatomanganese(II), 
Mn(H~2~O)~3~(C~10~H~16~O~4~)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              265
_journal_page_last               266
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'Mn(H2 O)3 (C10 H16 O4)'
_chemical_formula_sum            'C10 H22 Mn O7'
_chemical_formula_weight         309.22
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.194(4)
_cell_length_b                   8.3430(10)
_cell_length_c                   9.2590(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2718.7(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.511
_cod_database_code               8100941
Crystal structure of zinc suberate, C~8~H~12~O~4~Zn
Zheng, Yue-Qing; Pan, Ai-Ya; Lin, Jian-Li; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 267–268; doi:

data_8100942
_publ_section_title
;
Crystal structure of zinc suberate, C~8~H~12~O~4~Zn
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              267
_journal_page_last               268
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C8 H12 O4 Zn'
_chemical_formula_weight         237.55
_chemical_name_common            'Zn(C8 H12 O4)'
_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                90.00
_cell_angle_beta                 93.1320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.242(2)
_cell_length_b                   4.7550(10)
_cell_length_c                   9.3660(10)
_cell_measurement_temperature    293(2)
_cell_volume                     944.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.670
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               8100942
Crystal structure of bis-(triaquanitratodisodium) diaquabis(succinato- O,O')-cobaltate(II), Na~2~(H~2~O)~3~(NO~3~)]~2~[Co(H~2~O)~2~(C~4~H~4~O~4~) ~2~]
Zheng, Yue-Qing; Lin, Jian-Li; Chen, Wan-Jie; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 269–270; doi:

data_8100943
_publ_section_title
;
Crystal structure of bis-(triaquanitratodisodium) diaquabis(succinato-
O,O')-cobaltate(II), Na~2~(H~2~O)~3~(NO~3~)]~2~[Co(H~2~O)~2~(C~4~H~4~O~4~)
~2~]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              269
_journal_page_last               270
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         '[Na2 (H2 O)3 (NO3)]2[Co(H2 O)2 (C4 H4 O4)2]'
_chemical_formula_sum            'C8 H24 Co N2 Na4 O22'
_chemical_formula_weight         651.18
_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                 98.160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.220(2)
_cell_length_b                   7.299(2)
_cell_length_c                   14.683(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1190.3(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.817
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100943
Crystal structure of 1,3,5,7-tetrapropyl-2,4,6,8,9,10-hexathiaadamantane, C~4~S~6~(CH~2~CH~2~CH~3~)~4~
Mahjoub, Ahmed; Zantour, Hédi; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 271–272; doi:

data_8100944
_publ_section_title
;
Crystal structure of 1,3,5,7-tetrapropyl-2,4,6,8,9,10-hexathiaadamantane, 
C~4~S~6~(CH~2~CH~2~CH~3~)~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              271
_journal_page_last               272
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C16 H28 S6'
_chemical_formula_weight         412.74
_chemical_name_common
;
Tetrapropylhexathiaadamantane
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.290(2)
_cell_length_b                   10.290(2)
_cell_length_c                   37.722(15)
_cell_measurement_temperature    148(2)
_cell_volume                     3993.9(19)
_diffrn_ambient_temperature      148(2)
_exptl_crystal_density_diffrn    1.373
_refine_ls_R_factor_obs          0.0246
_refine_ls_wR_factor_obs         0.0631
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               8100944
Crystal structure of 3,12,20,29-tetraoxa-35,36-diazapentacyclo[29.3.1.1 ^14,18^.0^5,10^.0^22,27^]hexatriaconta-1(35),6,8,14,16,18(36),22(27), 23,25,31,33-dodecane, C~30~H~30~N~2~O~4~
Caiazza, D.; Lincoln, S. F.; Tiekink, E. R. T.; Ward, A. D.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 245–246; doi:

data_8100945
_publ_section_title
;
Crystal structure of 3,12,20,29-tetraoxa-35,36-diazapentacyclo[29.3.1.1
^14,18^.0^5,10^.0^22,27^]hexatriaconta-1(35),6,8,14,16,18(36),22(27), 
23,25,31,33-dodecane, C~30~H~30~N~2~O~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              245
_journal_page_last               246
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C30 H30 N2 O4 '
_chemical_formula_sum            'C30 H30 N2 O4'
_chemical_formula_weight         482.58
_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
_cell_angle_beta                 92.80(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.16(1)
_cell_length_b                   4.372(7)
_cell_length_c                   21.060(6)
_cell_measurement_temperature    113
_cell_volume                     1210(2)
_diffrn_ambient_temperature      113
_exptl_crystal_density_diffrn    1.324
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H30 N2 O4 '
_cod_database_code               8100945
Crystal structure of ammonium guanidinium zirconium bis(nitrilotriacetate) dihydrate, (NH~4~)(C(NH~2~)~3~)Zr(N(CH~2~COO)~3~)~2~ · 2H~2~O
Haussühl, Eiken; Tillmanns, Ekkehart; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 273–274; doi:

data_8100946
_publ_section_title
;
Crystal structure of ammonium guanidinium zirconium bis(nitrilotriacetate) 
dihydrate, (NH~4~)(C(NH~2~)~3~)Zr(N(CH~2~COO)~3~)~2~ &#x00B7; 2H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              273
_journal_page_last               274
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '(NH4) (C(N H2)3) Zr (N(C H2 COO)3)2  2(H2 O)'
_chemical_formula_sum            'C13 H26 N6 O14 Zr'
_chemical_formula_weight         581.62
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.920(2)
_cell_length_b                   11.339(2)
_cell_length_c                   10.541(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1088.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      1.738
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8100946
Crystal structure of bis(dimethylammonium) zirconium bis(nitrilotriacetate) tetrahydrate, (CH~3~NH~2~CH~3~)~2~Zr(N(CH~2~COO)~3~)~2~ · 4H~2~O
Haussühl, Eiken; Giester, G.; Tillmanns, E.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 275–276; doi:

data_8100947
_publ_section_title
;
Crystal structure of bis(dimethylammonium) zirconium bis(nitrilotriacetate) 
tetrahydrate, (CH~3~NH~2~CH~3~)~2~Zr(N(CH~2~COO)~3~)~2~ &#x00B7; 4H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              275
_journal_page_last               276
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '(CH3 NH2 CH3)2 Zr (N(CH2COO)3)2 (H2O)4'
_chemical_formula_sum            'C16 H36 N4 O16 Zr'
_chemical_formula_weight         631.71
_chemical_name_common
;
'bis(dimethylamine) zirconium bis(nitrilotriacetate)'  tetrahydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.916(2)
_cell_length_b                   9.906(2)
_cell_length_c                   12.064(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1329.4(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      1.584
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8100947
Crystal structure of tris(ethyldimethylphenylammonium) nonabromodiantimonate (III), [EtMe2PhN]3[Sb2Br9]
Ahmed, I. A.; Blachnik, R.; Reuter, H.; Eickmeier, H.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 207–208; doi:

data_8100948
_publ_section_title
;
Crystal structure of tris(ethyldimethylphenylammonium) nonabromodiantimonate
(III), [EtMe2PhN]3[Sb2Br9]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              207
_journal_page_last               208
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '[EtMe2PhN]3[Sb2Br9]'
_chemical_formula_sum            'C30 H46 Br9 N3 Sb2'
_chemical_formula_weight         1411.39
_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                90.00
_cell_angle_beta                 92.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.366(3)
_cell_length_b                   13.2500(18)
_cell_length_c                   18.237(7)
_cell_measurement_temperature    293(2)
_cell_volume                     4433.3(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.115
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100948
Crystal structure of 1,3-bis(hydroxymethyl)-2-oxaadamantane, C~11~H~18~O~3~
Bryan, Jeffrey C.; Mlinarić-Majerski, Kata; Kragol, Goran; Marchand, Alan P.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 277–279; doi:

data_8100949
_publ_section_title
;
Crystal structure of 1,3-bis(hydroxymethyl)-2-oxaadamantane, C~11~H~18~O~3~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              277
_journal_page_last               279
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C11 H18 O3'
_chemical_formula_structural     'C11 H18 O3'
_chemical_formula_sum            'C11 H18 O3'
_chemical_formula_weight         198.3
_chemical_name_common            1,3-Hydroxymethyl-2-oxaadamantane
_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'
_cell_angle_alpha                94.67(2)
_cell_angle_beta                 98.50(2)
_cell_angle_gamma                99.29(3)
_cell_formula_units_Z            4
_cell_length_a                   6.2952(18)
_cell_length_b                   11.623(4)
_cell_length_c                   14.141(3)
_cell_measurement_temperature    100
_cell_volume                     1004.0(5)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.31
_refine_diff_density_rms         0.07
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               8100949
Crystal structure of 1-benzoylamino-8a-hydroperoxy-1,5,6,7,8,8a-hexahydro- 4H-cyclohepta[c]isothiazole 2,2-dioxide, C~15~H~18~N~2~O~5~S
Kolberg, A.; Schulze, B.; Sieler, J.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 309–310; doi:

data_8100950
_publ_section_title
;
Crystal structure of 1-benzoylamino-8a-hydroperoxy-1,5,6,7,8,8a-hexahydro-
4H-cyclohepta[c]isothiazole 2,2-dioxide, C~15~H~18~N~2~O~5~S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              309
_journal_page_last               310
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C15 H18 N2 O5 S'
_chemical_formula_weight         338.37
_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                112.6280(10)
_cell_angle_beta                 92.8110(10)
_cell_angle_gamma                95.0450(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2023(6)
_cell_length_b                   9.3636(6)
_cell_length_c                   9.9442(7)
_cell_measurement_temperature    218(2)
_cell_volume                     784.63(9)
_diffrn_ambient_temperature      218(2)
_exptl_crystal_density_diffrn    1.432
_cod_database_code               8100950
Refinement of the crystal structure of bis(O,O'-diisopropylphosphorothionyl) disulfide at 173 K, [(C~3~H~7~O)~2~PS~2~]~2~
Tiekink, E.R.T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 247–248; doi:

data_8100951
_publ_section_title
;
Refinement of the crystal structure of bis(O,O'-diisopropylphosphorothionyl)
disulfide at 173 K, [(C~3~H~7~O)~2~PS~2~]~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              247
_journal_page_last               248
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C12 H28 O4 P2 S4 '
_chemical_formula_structural     '[(OiPr)2 P(=S)S]2'
_chemical_formula_sum            'C12 H28 O4 P2 S4'
_chemical_formula_weight         426.54
_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                111.06(3)
_cell_angle_beta                 94.83(4)
_cell_angle_gamma                97.78(4)
_cell_formula_units_Z            1
_cell_length_a                   8.364(4)
_cell_length_b                   8.481(4)
_cell_length_c                   8.134(3)
_cell_measurement_temperature    173
_cell_volume                     527.9(5)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.341
_cod_original_formula_sum        'C12 H28 O4 P2 S4 '
_cod_database_code               8100951
Crystal structure of S-methyl β-N-(methylacetyl)methylenedithiocarbazate, C~6~H~10~N~2~OS~2~
Tarafder, M.T.H.; Yamin, Bohari M.; Fun, H.-K.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 283–284; doi:

data_8100952
_publ_section_title
;
Crystal structure of S-methyl \b-N-(methylacetyl)methylenedithiocarbazate, 
C~6~H~10~N~2~OS~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              283
_journal_page_last               284
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C6 H10 N2 O S2'
_chemical_formula_weight         190.28
_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                 97.263(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2699(1)
_cell_length_b                   13.7544(2)
_cell_length_c                   15.8280(4)
_cell_measurement_temperature    293(2)
_cell_volume                     922.12(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.371
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100952
Crystal structure of bis[3,5-diisopropylsalicylato](2,2'-bipyridyl)- copper(II), C~36~H~42~CuN~2~O~6~
Lemoine, Pascale; Tomas, Alain; Nguyen-Huy, Dung; Viossat, Bernard; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 280–282; doi:

data_8100953
_publ_section_title
;
Crystal structure of bis[3,5-diisopropylsalicylato](2,2'-bipyridyl)-
copper(II), C~36~H~42~CuN~2~O~6~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              280
_journal_page_last               282
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C36 H42 Cu N2 O6'
_chemical_formula_sum            'C36 H42 Cu N2 O6'
_chemical_formula_weight         662.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.55(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.856(1)
_cell_length_b                   16.726(2)
_cell_length_c                   16.268(1)
_cell_measurement_temperature    293(2)
_cell_volume                     3475.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      1.28(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               8100953