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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/10/1531027.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_1531027
loop_
_publ_author_name
'Ziebarth, R.P.'
'Corbett, J.D.'
_publ_section_title
;
 New Zirconium Chloride Cluster Phases with the Stoichiometries Zr6 Cl12 Z
 and Zr6 Cl14 Z are Stabilized by Interstitial Atoms (Z = H, Be, B, C)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              56
_journal_page_last               67
_journal_volume                  80
_journal_year                    1989
_chemical_formula_sum            'C Cl14 Zr6'
_chemical_name_systematic        'Zr6 Cl14 C'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.091
_cell_length_b                   12.595
_cell_length_c                   11.506
_cell_volume                     2042.041
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Ziebarth_JSSCBI_1989_1795.cif
_cod_data_source_block           C1Cl14Zr6
_cod_original_cell_volume        2042.04
_cod_original_formula_sum        'C1 Cl14 Zr6'
_cod_database_code               1531027
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x,-y,-z
-x+1/2,y,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x,y,z
x-1/2,-y,z-1/2
x+1/2,y+1/2,z
-x+1,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x,-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
Cl5 Cl-1 0.2474 0 0 1 0.0
Zr2 Zr+3 0 0.3507 0.8926 1 0.0
Zr1 Zr+3 0.38286 0.07095 0.8826 1 0.0
C1 C-4 0 0 0.5 1 0.0
Cl1 Cl-1 0.1242 0.0876 0.2497 1 0.0
Cl3 Cl-1 0.25 0.3448 0.25 1 0.0
Cl2 Cl-1 0.124 0.2551 0.0083 1 0.0
Cl4 Cl-1 0 0.1582 0.7629 1 0.0