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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/42/4344283.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_4344283
loop_
_publ_author_name
'Zhang, J.'
'Corbett, J.D.'
_publ_section_title
;
 Two families of centered zirconium cluster phases with M1,2 M' Cl6 * Zr6
 Cl12 Z compositions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1556
_journal_page_last               1572
_journal_volume                  32
_journal_year                    1993
_chemical_formula_sum            'Cl18 Cs Fe La Zr6'
_chemical_name_systematic        'Cs La Zr6 Cl18 Fe'
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.6404
_cell_length_b                   9.6404
_cell_length_c                   18.332
_cell_volume                     1475.471
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Zhang_INOCAJ_1993_1250.cif
_cod_data_source_block           Cl18Cs1Fe1La1Zr6
_cod_original_formula_sum        'Cl18 Cs1 Fe1 La1 Zr6'
_cod_database_code               4344283
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,-z+1/2
x,x-y,-z+1/2
-x+y,y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
y,x,z-1/2
-x,-x+y,z-1/2
x-y,-y,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
Zr1 Zr+3 0.22047 0.04109 0.07524 1 0.0
Cl1 Cl-1 0.1919 0.2344 0.161 1 0.0
La1 La 0.6667 0.3333 0.25 1 0.0
Cl2 Cl-1 0.1494 0.425 0.0007 1 0.0
Cs1 Cs 0.3333 0.6667 0.25 1 0.0
Cl3 Cl-1 0.4575 0.0744 0.1623 1 0.0
Fe1 Fe 0 0 0 1 0.0
