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#$Date: 2016-01-09 12:44:01 +0100 (Sat 09 de Jan de 2016) $
#$Revision: 173827 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/45/4344524.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_4344524
loop_
_publ_author_name
'Cisar, A.'
'Daake, R.L.'
'Corbett, J.D.'
_publ_section_title
;
 The zirconium dichloride phase region. Synthesis, structure, and
 photoelectron spectral studies of 3R Zr Cl2, 6T-Zr1.05 Cl2 and related
 phases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              836
_journal_page_last               843
_journal_volume                  18
_journal_year                    1979
_chemical_formula_sum            'Cl2 Zr1.05'
_chemical_name_systematic        'Zr1.05 Cl2'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   3.379
_cell_length_b                   3.379
_cell_length_c                   38.713
_cell_volume                     382.793
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Cisar_INOCAJ_1979_1573.cif
_cod_data_source_block           Cl2Zr1.05
_cod_original_cell_volume        382.7929
_cod_database_code               4344524
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
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
Zr2 Zr+2 0.6667 0.3333 0.2989 1 0.0
Zr3 Zr+2 0.3333 0.6667 0.4182 1 0.0
Zr4 Zr+2 0 0 0 0.28 0.0
Cl5 Cl-1 0.6667 0.3333 0.3756 1 0.0
Cl3 Cl-1 0.3333 0.6667 0.1986 1 0.0
Cl1 Cl-1 0.6667 0.3333 0.0352 1 0.0
Cl2 Cl-1 0.6667 0.3333 0.1227 1 0.0
Cl4 Cl-1 0.3333 0.6667 0.2923 1 0.0
Zr1 Zr+2 0.3333 0.6667 0.0815 1 0.0
Cl6 Cl-1 0.6667 0.3333 0.459 1 0.0
