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#$Date: 2015-07-13 04:42:59 +0300 (Mon, 13 Jul 2015) $
#$Revision: 149202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/37/4343780.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_4343780
loop_
_publ_author_name
'Imoto, H.'
'Corbett, J.D.'
'Cisar, A.'
_publ_section_title
;
 Synthesis by hydrogen-driven disproportionation reactions. Synthesis and
 structure of the hexazirconium dodecahalide clusters Zr6 Cl12 and Zr6
 Br12 and the double salt Zr6 Cl12 M2 Zr Cl6 (M= Na, K, Cs)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              145
_journal_page_last               151
_journal_volume                  20
_journal_year                    1981
_chemical_formula_sum            'Cl18 K2 Zr7'
_chemical_name_systematic        '(Zr6 Cl12) (K2 Zr Cl6)'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.499
_cell_length_b                   9.499
_cell_length_c                   25.88
_cell_volume                     2022.324
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Imoto_INOCAJ_1981_1351.cif
_cod_data_source_block           Cl18K2Zr7
_cod_original_cell_volume        2022.323
_cod_database_code               4343780
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
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
Zr1 Zr+2 0.05086 0.21637 0.04978 1 0.0
Zr2 Zr+4 0 0 0.5 1 0.0
Cl2 Cl-1 0.42839 0.13771 0.00241 1 0.0
K1 K+1 0 0 0.22405 1 0.0
Cl1 Cl-1 0.24009 0.18433 0.11345 1 0.0
Cl3 Cl-1 0.10325 0.47607 0.11168 1 0.0