LMucko/crystallography-open-database huggingface dataset:
Crystal structure of clathrasil sigma-2 containing 3-azabicyclo[3.2.2] nonan as the guest molecule, ABN-sigma-2, (C~8~H~15~N)~4~[Si~64~O~128~]
Grünewald-Lüke, Antje; Marler, Bernd; Gies, Hermann; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 655–656; doi:

data_8101125
_publ_section_title
;
Crystal structure of clathrasil sigma-2 containing 3-azabicyclo[3.2.2]
nonan as the guest molecule, ABN-sigma-2, (C~8~H~15~N)~4~[Si~64~O~128~]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              655
_journal_page_last               656
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '(C8 H15 N)4 [Si64 O128]'
_chemical_formula_sum            'C32 H60 N4 O128 Si64'
_chemical_formula_weight         4346.60
_chemical_name_common            Sigma-2
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.227(5)
_cell_length_b                   10.227(5)
_cell_length_c                   34.145(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3571(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_meas      2.01(2)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               8101125
Crystal structure of N-(1,2-diphenyl-2-hydroxyethylidene)-N'-(2,4- dinitrophenyl)-hydrazine, C~20~H~16~N~4~O~5~
de Lima, Gilson F.; Santos, Regina H. A.; Souza, Jr, Jaime; Lechat, J. R.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 657–658; doi:

data_8101126
_publ_section_title
;
Crystal structure of N-(1,2-diphenyl-2-hydroxyethylidene)-N'-(2,4-
dinitrophenyl)-hydrazine, C~20~H~16~N~4~O~5~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              657
_journal_page_last               658
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C20 H16 N4 O5'
_chemical_formula_sum            'C20 H16 N4 O5'
_chemical_formula_weight         392.37
_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                 96.226(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0850(10)
_cell_length_b                   20.378(2)
_cell_length_c                   11.1372(10)
_cell_measurement_temperature    253(2)
_cell_volume                     1824.1(3)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.429
_refine_diff_density_rms         0.065
_refine_ls_wR_factor_obs         0.2186
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101126
Crystal structure of bis(π-allyldihydro-valencene)dichlorodipalladium, C~15~H~25~ClPd
Spannenberg, Anke; Ait Allal, Badia; El Firdoussi, Larbi; Karim, Abdallah; Beller, Matthias; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 659–660; doi:

data_8101127
_publ_section_title
;
Crystal structure of bis(\p-allyldihydro-valencene)dichlorodipalladium, 
C~15~H~25~ClPd
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              659
_journal_page_last               660
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C15 H25 Cl Pd'
_chemical_formula_weight         347.20
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.5780(10)
_cell_length_b                   9.5780(10)
_cell_length_c                   33.228(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3048.3(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.513
_refine_ls_R_factor_obs          0.0514
_refine_ls_wR_factor_obs         0.1038
_cod_database_code               8101127
Crystal structure of N-cyclooctylidene-N'-(2,4-dinitrophenyl)-hydrazine, C~14~H~18~N~4~O~4~
Fukui, Keijiro; Hesek, Dusan; Oelgemöller, Michael; Inoue, Yoshihisa; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 661–662; doi:

data_8101128
_publ_section_title
;
Crystal structure of N-cyclooctylidene-N'-(2,4-dinitrophenyl)-hydrazine, 
C~14~H~18~N~4~O~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              661
_journal_page_last               662
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C14 H18 N4 O4 '
_chemical_formula_sum            'C14 H18 N4 O4'
_chemical_formula_weight         306.32
_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
_cell_angle_beta                 90.5(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.23(2)
_cell_length_b                   7.31(2)
_cell_length_c                   21.64(2)
_cell_measurement_temperature    296.2
_cell_volume                     1459(4)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.394
_refine_ls_R_factor_obs          0.0492
_refine_ls_wR_factor_obs         0.0359
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H18 N4 O4 '
_cod_database_code               8101128
Crystal structure of (S)-(+)-6-fluoro-3,4-dihydro-2,2-dimethyl-2H- 1-benzpyran-4-ammonium chloride, [(CH~3~)~2~(C~9~OH~6~)F(NH~3~)]Cl
Paulus, E. F.; Burgard, A.; Lang, H.-J.; Gerlach, U.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 663–664; doi:

data_8101129
_publ_section_title
;
Crystal structure of (S)-(+)-6-fluoro-3,4-dihydro-2,2-dimethyl-2H-
1-benzpyran-4-ammonium chloride, [(CH~3~)~2~(C~9~OH~6~)F(NH~3~)]Cl
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              663
_journal_page_last               664
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C11 H14 F N O, H Cl'
_chemical_formula_structural     '(C11 H14 F N O)(HCl)'
_chemical_formula_sum            'C11 H15 Cl F N O'
_chemical_formula_weight         231.69
_space_group_IT_number           94
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.228(1)
_cell_length_b                   18.228(1)
_cell_length_c                   7.237(1)
_cell_measurement_temperature    193(2)
_cell_volume                     2404.5(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.280
_cod_database_code               8101129
Crystal structure of 2,2'>-bipyridyl adduct of bis(dibutyldithiocarbamato) zinc(II), [Zn(S~2~CNBu~2~)~2~(bipy)]
Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 575–576; doi:

data_8101130
_publ_section_title
;
Crystal structure of 2,2'>-bipyridyl adduct of bis(dibutyldithiocarbamato)
zinc(II), [Zn(S~2~CNBu~2~)~2~(bipy)]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              575
_journal_page_last               576
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C28 H44 N4 S4 Zn '
_chemical_formula_structural     '[Zn(S2 CNBu2)2 (bipy)]'
_chemical_formula_sum            'C28 H44 N4 S4 Zn'
_chemical_formula_weight         630.30
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.597(4)
_cell_length_b                   28.831(5)
_cell_length_c                   16.617(3)
_cell_measurement_temperature    173
_cell_volume                     3161(1)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.325
_cod_original_formula_sum        'C28 H44 N4 S4 Zn '
_cod_database_code               8101130
Crystal structure of 11-methyl-7,11-diazatricyclo[7.3.1.0^2,7^]tridecan- 13-ols, C~12~H~22~N~2~O, solid state conformation of syn- and trans- isomers
Lindner, Hans Jörg; Foro, Sabine; Nemes, Péter; Scheiber, Pál; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 511–514; doi:

data_8101131
_publ_section_title
;
Crystal structure of 11-methyl-7,11-diazatricyclo[7.3.1.0^2,7^]tridecan-
13-ols, C~12~H~22~N~2~O, solid state conformation of syn- and trans-
isomers
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              511
_journal_page_last               514
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C12 H22 N2 O'
_chemical_formula_weight         210.36
_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                 126.45(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.125(3)
_cell_length_b                   14.102(2)
_cell_length_c                   20.172(4)
_cell_measurement_temperature    298(2)
_cell_volume                     4833.8(14)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.156
_refine_ls_R_factor_obs          0.0537
_refine_ls_wR_factor_obs         0.1418
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101131
Solid state conformation of isomeric 7,11-diazatricylo[7.3.1.0^2,7^] tridecan-13-ols
Lindner, Hans Jörg; Foro, Sabine; Nemes, Péter; Scheiber, Pál; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 511–514; doi:

data_8101132
_publ_section_title
;
Solid state conformation of isomeric 7,11-diazatricylo[7.3.1.0^2,7^]
tridecan-13-ols
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              511
_journal_page_last               514
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C12 H22 N2 O'
_chemical_formula_weight         210.36
_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                 106.20(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.527(3)
_cell_length_b                   11.171(5)
_cell_length_c                   17.757(4)
_cell_measurement_temperature    300(2)
_cell_volume                     2386.2(13)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.171
_refine_ls_R_factor_obs          0.0533
_refine_ls_wR_factor_obs         0.1177
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101132
Crystal structure of tris(acetylacetonato)iron(III), C~15~H~21~O~6~Fe, at 20 K
Hu, M.-L.; Jin, Z.-M.; Miao, Q.; Fang, L.-P.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 597–598; doi:

data_8101133
_publ_section_title
;
Crystal structure of tris(acetylacetonato)iron(III), C~15~H~21~O~6~Fe, 
at 20 K
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              597
_journal_page_last               598
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C15 H21 O6 Fe'
_chemical_formula_sum            'C15 H21 Fe O6'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.561(3)
_cell_length_b                   15.434(4)
_cell_length_c                   13.578(3)
_cell_measurement_temperature    20.0
_cell_volume                     3470(2)
_diffrn_ambient_temperature      20.0
_exptl_crystal_density_diffrn    1.352
_refine_ls_R_factor_obs          0.0530
_refine_ls_wR_factor_obs         0.0590
_cod_original_formula_sum        'C15 H21 O6 Fe'
_cod_database_code               8101133
Crystal structure of meso nitrato-O,O'-bis(1,10-phenantroline) isothiocyanatolead (II), C~25~H~16~N~6~O~3~PbS
Morsali, Ali; Mahjoub, Ali Reza; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 601–602; doi:

data_8101134
_publ_section_title
;Crystal structure of meso nitrato-O,O'-bis(1,10-phenantroline)
 isothiocyanatolead
(II), C~25~H~16~N~6~O~3~PbS
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              601
_journal_page_last               602
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C25 H16 N6 O3 Pb S '
_chemical_formula_sum            'C25 H16 N6 O3 Pb S'
_chemical_formula_weight         687.69
_chemical_melting_point          220
_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                72.78(4)
_cell_angle_beta                 84.75(4)
_cell_angle_gamma                76.35(3)
_cell_formula_units_Z            2
_cell_length_a                   8.398(4)
_cell_length_b                   9.743(4)
_cell_length_c                   16.006(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1215.3(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.879
_refine_ls_R_factor_obs          0.0407
_refine_ls_wR_factor_obs         0.1024
_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_original_formula_sum        'C25 H16 N6 O3 Pb S '
_cod_database_code               8101134
Crystal structure of monorubidiumaurate(I), RbAuO
Mudring, Anja-Verena; Jansen, Martin; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 482–482; doi:

data_8101135
_publ_section_title
;
Crystal structure of monorubidiumaurate(I), RbAuO
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              482
_journal_page_last               482
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'Rb Au O'
_chemical_formula_structural     'Rb Au O'
_chemical_formula_sum            'Au O Rb'
_chemical_formula_weight         298.43
_chemical_name_common            rubidiumoxoaurate(I)
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.937(1)
_cell_length_b                   9.937(1)
_cell_length_c                   5.8193(9)
_cell_measurement_temperature    293(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.90
_pd_proc_ls_prof_R_factor        0.06201
_pd_proc_ls_prof_wR_factor       0.08341
_cod_original_formula_sum        'Rb Au O'
_cod_database_code               8101135
_pd_proc_ls_prof_r_bragg         0.03291
Crystal structure of monocesiumaurate(I), CsAuO
Mudring, Anja-Verena; Jansen, Martin; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 481–481; doi:

data_8101136
_publ_section_title
;
Crystal structure of monocesiumaurate(I), CsAuO
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              481
_journal_page_last               481
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'Cs Au O'
_chemical_formula_structural     'Cs Au O'
_chemical_formula_sum            'Au Cs O'
_chemical_formula_weight         345,9
_chemical_name_common            cesiumoxoaurate(I)
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_H-M   'I4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1646(4)
_cell_length_b                   10.1646(4)
_cell_length_c                   6.1773(4)
_cell_measurement_temperature    293(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    7.21
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_prof_R_factor        0.08235
_pd_proc_ls_prof_wR_factor       0.11169
_cod_original_formula_sum        'Cs Au O'
_cod_database_code               8101136
_pd_proc_ls_prof_r_bragg         0.04844
Crystal structure of hexapraseodymium dititanium septasulfide hexaoxide, Pr~6~Ti~2~S~7~O~6~
Gardberg, Anna S.; Ibers, James A.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 491–492; doi:

data_8101137
_publ_section_title
;
Crystal structure of hexapraseodymium dititanium septasulfide hexaoxide, 
Pr~6~Ti~2~S~7~O~6~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              491
_journal_page_last               492
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Pr6 Ti2 S7 O6'
_chemical_formula_sum            'O6 Pr6 S7 Ti2'
_chemical_formula_weight         1261.68
_chemical_name_common
;
Praseodymium titanium oxysulfide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.951(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9441(17)
_cell_length_b                   3.9746(6)
_cell_length_c                   16.327(2)
_cell_measurement_temperature    153(2)
_cell_volume                     767.6(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    5.459
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               8101137
Crystal structure of galotrilanthanum triiodide, La~3~GaI~3~
Zheng, Chong; Mattausch, Hansjürgen; Simon, Arndt; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 495–496; doi:

data_8101138
_publ_section_title
;
Crystal structure of galotrilanthanum triiodide, La~3~GaI~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              495
_journal_page_last               496
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'La3 I3 Ga'
_chemical_formula_sum            'Ga I3 La3'
_chemical_formula_weight         867.15
_space_group_IT_number           214
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I 41 3 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.666(2)
_cell_length_b                   12.666(2)
_cell_length_c                   12.666(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2031.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.670
_cod_database_code               8101138
Refinement of the crystal structure of lanthanum digallide, LaGa~2~
Zheng, Chong; Mattausch, Hansjürgen; Simon, Arndt; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 497–497; doi:

data_8101139
_publ_section_title
;
Refinement of the crystal structure of lanthanum digallide, LaGa~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              497
_journal_page_last               497
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'Ga2 La'
_chemical_formula_weight         278.35
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.3092(6)
_cell_length_b                   4.3092(6)
_cell_length_c                   4.4251(9)
_cell_measurement_temperature    293(2)
_cell_volume                     71.16(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.495
_cod_database_code               8101139