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#$Date: 2018-07-21 22:54:28 +0300 (Sat, 21 Jul 2018) $
#$Revision: 209177 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/43/4344308.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4344308
loop_
_publ_author_name
'Kleppinger, J.'
'Wrazel, J.'
'Calabrese, J.C.'
'Larsen, E.M.'
_publ_section_title
;
 Preparation and Structure of a Reduced-State Zirconium Cluster Containing
 Triangular (Zr3 Cl6) Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3172
_journal_page_last               3175
_journal_volume                  19
_journal_year                    1980
_chemical_formula_sum            'Cl36 Zr12'
_chemical_name_systematic        'Zr12 Al4 Cl51'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.15
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   22.216
_cell_length_b                   13.323
_cell_length_c                   6.6236
_cell_volume                     1960.471
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Kleppinger_INOCAJ_1980_1958.cif
_cod_data_source_block           Cl36Zr12
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22
;
_cod_database_code               4344308
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cl2 Cl-1 0.145 0.1249 0.6091 1 0.0
Cl3 Cl-1 0.1036 0.1246 0.1422 1 0.0
Cl5 Cl-1 0.2284 0 0.0195 1 0.0
Cl6 Cl-1 0.2279 0.2515 0.0111 1 0.0
Cl1 Cl-1 0.0208 0 0.7353 1 0.0
Zr2 Zr+3 0.2091 0.1279 0.2921 1 0.0
Cl4 Cl-1 0.2697 0 0.4882 1 0.0
Zr1 Zr+3 0.0845 0 0.4165 1 0.0
