LMucko/crystallography-open-database huggingface dataset:
Crystal structure of 1,4-bis(triphenylstannyl)-2-butyne, Ph~3~SnCH~2~C≡ CCH~2~SnPh~3~
Jurkschat, Klaus; Schürmann, Markus; Schulte, Marcus; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 471–472; doi:

data_8101559
_publ_section_title
;
Crystal structure of 1,4-bis(triphenylstannyl)-2-butyne, Ph~3~SnCH~2~C\\tb 
CCH~2~SnPh~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              471
_journal_page_last               472
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     '[Ph3 Sn C H2 C\==C C H2 Sn Ph3]'
_chemical_formula_sum            'C40 H34 Sn2'
_chemical_formula_weight         752.05
_chemical_melting_point          398
_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                 95.261(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.009(1)
_cell_length_b                   6.221(1)
_cell_length_c                   19.315(1)
_cell_measurement_temperature    291(1)
_cell_volume                     1676.2(3)
_diffrn_ambient_temperature      291(1)
_exptl_crystal_density_diffrn    1.490
_refine_ls_R_factor_obs          0.0282
_refine_ls_wR_factor_obs         0.0437
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101559
Crystal structure of tert-butyl-1κC-2-(η^5^-cyclopentadienyl) dichloro-1κ^2^Cl-tricarbonyl-2κ^3^C-tintungsten (S‒W), tert-Bu[Cp(CO)~3~W]SnCl~2~
Jurkschat, Klaus; Kaltenbrunner, Ulrich; Schürmann, Markus; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 473–474; doi:

data_8101560
_publ_section_title
;
Crystal structure of tert-butyl-1\kC-2-(\h^5^-cyclopentadienyl)
dichloro-1\k^2^Cl-tricarbonyl-2\k^3^C-tintungsten (S--W), 
tert-Bu[Cp(CO)~3~W]SnCl~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              473
_journal_page_last               474
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     '[Cp (C O)3 W] ^t^Bu Sn Cl2'
_chemical_formula_sum            'C12 H14 Cl2 O3 Sn W'
_chemical_formula_weight         579.67
_chemical_melting_point          381.0(10)
_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                75.448(1)
_cell_angle_beta                 80.461(1)
_cell_angle_gamma                80.326(1)
_cell_formula_units_Z            2
_cell_length_a                   7.590(1)
_cell_length_b                   9.083(1)
_cell_length_c                   12.786(1)
_cell_measurement_temperature    291(1)
_cell_volume                     834.0(2)
_diffrn_ambient_temperature      170(1)
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_meas      ?
_refine_ls_R_factor_obs          0.0400
_refine_ls_wR_factor_obs         0.0988
_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.

'_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 (15 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 '380-382' was changed to '381.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               8101560
Crystal structure of N,N'-diphenylguanidinium formate, C~14~H~15~N~3~O~2~
Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; Alte da Veiga, L.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 475–476; doi:

data_8101561
_publ_section_title
;
Crystal structure of N,N'-diphenylguanidinium formate, C~14~H~15~N~3~O~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              475
_journal_page_last               476
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C13 N3 H14 1+,H1 C1 O2 1-'
_chemical_formula_sum            'C14 H15 N3 O2'
_chemical_formula_weight         257.29
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 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                   6.363(4)
_cell_length_b                   12.535(4)
_cell_length_c                   16.641(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1327.3(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.288
_refine_ls_R_factor_obs          0.0273
_refine_ls_wR_factor_obs         0.0766
_cod_database_code               8101561
Crystal structure of 3-(1'-nitropropyl)isobenzofuran-1(3H)-one, C~11~H~11~NO~4~
Kakou-Yao, R.; Saba, A.; Ebby, N.; Pierrot, M.; Aycard, J. P.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 479–480; doi:

data_8101562
_publ_section_title
;
Crystal structure of 3-(1'-nitropropyl)isobenzofuran-1(3H)-one, C~11~H~11~NO~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              479
_journal_page_last               480
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C11 H11 N O4'
_chemical_formula_weight         221.21
_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                90.000(1)
_cell_angle_beta                 103.682(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            4
_cell_length_a                   8.861(1)
_cell_length_b                   11.794(1)
_cell_length_c                   10.891(1)
_cell_measurement_temperature    298
_cell_volume                     1105.9(3)
_exptl_crystal_density_diffrn    1.33
_refine_ls_R_factor_obs          0.089
_refine_ls_wR_factor_obs         0.171
_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/c'
_cod_original_formula_sum        'C11 H11 N1 O4'
_cod_database_code               8101562
Crystal structure of 1,3,5-tribenzoylbenzene, C~27~H~18~O~3~
Kolev, Tsonko; Glavcheva, Zornitza; Schürmann, Markus; Preut, Hans; Bleckmann, Paul; Radomirska, Valentina; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 487–489; doi:

data_8101563
_publ_section_title
;
Crystal structure of 1,3,5-tribenzoylbenzene, C~27~H~18~O~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              487
_journal_page_last               489
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C27 H18 O3'
_chemical_formula_weight         390.41
_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                94.11(2)
_cell_angle_beta                 97.59(2)
_cell_angle_gamma                91.29(2)
_cell_formula_units_Z            4
_cell_length_a                   7.799(2)
_cell_length_b                   12.019(2)
_cell_length_c                   21.665(3)
_cell_measurement_temperature    291(2)
_cell_volume                     2006.8(7)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    1.292
_refine_ls_R_factor_obs          0.0796
_refine_ls_wR_factor_obs         0.1295
_cod_database_code               8101563
Crystal structure of bis(3,5-dimethylpyrazole)-N,N'-μ-[1,3-bis (diphenylphosphino)propane]-P,P'-digold(I)] diperchlorate, C~37~H~42~N~4~P~2~Au~2~Cl~2~O~8~
Bachechi, Fiorella; Burini, Alfredo; Galassi, Rossana; Pietroni, Bianca Rosa; Tesei, Dania; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 497–498; doi:10.1515/ncrs-1999-0449

data_8101564
_publ_section_title
;
 Crystal structure of bis(3,5-dimethylpyrazole)-N,N'-\m-[1,3-bis
 (diphenylphosphino)propane]-P,P'-digold(I)] diperchlorate, 
 C~37~H~42~N~4~P~2~Au~2~Cl~2~O~8~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              497
_journal_page_last               498
_journal_paper_doi               10.1515/ncrs-1999-0449
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         '[C37 H42 N4 P2 Au2]^2+^ [Cl2 O8]^-^'
_chemical_formula_structural     '[\m-dppp Au2 (pzH)2]  (Cl O4)2'
_chemical_formula_sum            'C37 H42 Au2 Cl8 N4 O8 P2'
_chemical_formula_weight         1197.6
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.37(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.598(3)
_cell_length_b                   11.626(1)
_cell_length_c                   18.539(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4364(1)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.823
_refine_ls_R_factor_obs          0.0608
_refine_ls_wR_factor_obs         0.0772
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101564
Crystal structure of 4-(α-hydroxy-p-nitrobenzyl)isochroman-1,3-dione, C~16~H~9~NO~6~
Kakou-Yao, R.; Saba, A.; Ebby, N.; Aycard, J. P.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 481–482; doi:

data_8101565
_publ_section_title
;
Crystal structure of 4-(\a-hydroxy-p-nitrobenzyl)isochroman-1,3-dione, 
C~16~H~9~NO~6~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              481
_journal_page_last               482
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C16 H9 N O6'
_chemical_formula_weight         311.25
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.00(1)
_cell_angle_beta                 92.812(1)
_cell_angle_gamma                90.00(1)
_cell_formula_units_Z            2
_cell_length_a                   5.553(1)
_cell_length_b                   7.692(1)
_cell_length_c                   15.676(1)
_cell_measurement_temperature    298
_cell_volume                     668.8(2)
_exptl_crystal_density_diffrn    1.55
_refine_ls_R_factor_obs          0.037
_refine_ls_wR_factor_obs         0.213
_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 c'
_cod_original_formula_sum        'C16 H9 N1 O6'
_cod_database_code               8101565
Crystal structure of methylpyridylbenzophenoneazine tetracarbonylmolybdenum(0), C~24~H~17~MoN~3~O~4~
Shamsudin, M.; Affan, M. A.; Hitam, R.; Yamin, B. M.; Fun, H. K.; Ibrahim, R. A.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 499–500; doi:

data_8101566
_publ_section_title
;
Crystal structure of methylpyridylbenzophenoneazine tetracarbonylmolybdenum(0), 
C~24~H~17~MoN~3~O~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              499
_journal_page_last               500
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C24 H17 Mo N3 O4'
_chemical_formula_weight         507.35
_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                   8.71850(10)
_cell_length_b                   11.40660(10)
_cell_length_c                   22.9699(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2284.32(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.475
_refine_ls_R_factor_obs          0.0270
_refine_ls_wR_factor_obs         0.0506
_cod_database_code               8101566
Crystal structure of 11,23-bis(diisopropylphosphono)-25,26,27,28- tetramethoxycalix[4]arene, C~44~H~58~O~10~P~2~
Reck, Guenter; Schneider, Matthias; Gloede, Joerg; Vollhardt, Dieter; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 501–502; doi:

data_8101567
_publ_section_title
;
Crystal structure of 11,23-bis(diisopropylphosphono)-25,26,27,28-
tetramethoxycalix[4]arene, C~44~H~58~O~10~P~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              501
_journal_page_last               502
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C44 H58 O10 P2'
_chemical_formula_weight         808.84
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.7325(5)
_cell_length_b                   7.9631(3)
_cell_length_c                   12.3151(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2327.4(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.154
_refine_ls_R_factor_obs          0.0781
_refine_ls_wR_factor_obs         0.2375
_cod_database_code               8101567
Crystal structure of bromo-(1,10-phenathroline-N,N')(triphenylphosphine) silver(I) dihydrate, Ag(Phen)(PPh~3~)Br · 2H~2~O
Jin, Qiong-Hua; Xin, Xiu-Lan; Zhu, Fu-Jiang; Li, Yan; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 503–504; doi:

data_8101568
_publ_section_title
;
Crystal structure of bromo-(1,10-phenathroline-N,N')(triphenylphosphine) 
silver(I) dihydrate, Ag(Phen)(PPh~3~)Br &#x00B7; 2H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              503
_journal_page_last               504
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     '[Ag (Phen) (P Ph3) Br]'
_chemical_formula_sum            'C30 H23 Ag Br N2 O2 P'
_chemical_formula_weight         662.25
_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                 107.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.806(4)
_cell_length_b                   9.488(3)
_cell_length_c                   19.898(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3018.1(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.457
_refine_ls_R_factor_obs          0.0675
_refine_ls_wR_factor_obs         0.1798
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101568
Crystal structure of bis(tetramethylammonium)-hexachloroselenate(IV‒ acetonitrile (1/1), [N(CH~3~)~4~]~2~[SeCl~6~] · CH~3~CN, a structure related to epasolite
Müller, Ulrich; Eckhoff, Brigitta; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 505–506; doi:

data_8101569
_publ_section_title
;
Crystal structure of bis(tetramethylammonium)-hexachloroselenate(IV--
acetonitrile (1/1), [N(CH~3~)~4~]~2~[SeCl~6~] &#x00B7; CH~3~CN, a structure 
related to epasolite
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              505
_journal_page_last               506
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         '(N (C H3)4)2 Se Cl6 (H3 C C N)'
_chemical_formula_structural     '(N (C H3)4)2 [Se Cl6]\\cdot C H3 C N'
_chemical_formula_sum            'C10 H27 Cl6 N3 Se'
_chemical_formula_weight         481.03
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.234(4)
_cell_length_b                   13.985(2)
_cell_length_c                   12.425(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4385(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.457
_refine_ls_R_factor_obs          0.0583
_refine_ls_wR_factor_obs         0.1237
_cod_database_code               8101569
Crystal structure of tetraphenylphosphonium thiocyanate, (C~6~H~5~)~4~P(SCN)
Köckerling, Martin; Willems, Johannes B.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 460–460; doi:

data_8101570
_publ_section_title
;
Crystal structure of tetraphenylphosphonium thiocyanate, (C~6~H~5~)~4~P(SCN)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              460
_journal_page_last               460
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C24 H20 P S C N'
_chemical_formula_sum            'C25 H20 N P S'
_chemical_formula_weight         397.470
_chemical_name_common            Tetraphenylphosphonium-thiocyanate
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.829(3)
_cell_length_b                   11.829(3)
_cell_length_c                   7.330(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1025.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.287
_refine_ls_R_factor_obs          0.0356
_refine_ls_wR_factor_obs         0.0988
_cod_database_code               8101570
Crystal structure of (benzylcyano-N)-(1,4,7,10-tetraoxocyclodecane-O,O',O'',O''')-lithium, C~16~H~22~LiNO~4~
Langlotz, Ira; Marsch, Michael; Harms, Klaus; Boche, Gernot; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 509–510; doi:10.1515/ncrs-1999-0455

data_8101571
_publ_section_title
;
 Crystal structure of
 (benzylcyano-N)-(1,4,7,10-tetraoxocyclodecane-O,O',O'',O''')-lithium,
 C~16~H~22~LiNO~4~
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
;
 Zeitschrift f\"ur Kristallographie - New Crystal Structures
;
_journal_page_first              509
_journal_page_last               510
_journal_paper_doi               10.1515/ncrs-1999-0455
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C16 H22 Li N O4'
_chemical_formula_weight         299.29
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.725(1)
_cell_length_b                   13.261(1)
_cell_length_c                   18.083(2)
_cell_measurement_temperature    193(2)
_cell_volume                     3291.2(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.208
_refine_ls_R_factor_obs          0.0786
_refine_ls_wR_factor_obs         0.2118
_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               8101571