#------------------------------------------------------------------------------
#$Date: 2015-10-10 14:29:42 +0300 (Sat, 10 Oct 2015) $
#$Revision: 165474 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/43/4344300.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_4344300
loop_
_publ_author_name
'Guthrie, D.H.'
'Corbett, J.D.'
'Meyer, G.'
_publ_section_title
;
 Metal-Metal Repulsion and Bonding in Confacial Bioctahedra. Crystal
 Structures of Cs3 Y2 I9 and Cs3 Zr2 I9 and Comparison with Related Phases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1192
_journal_page_last               1196
_journal_volume                  20
_journal_year                    1981
_chemical_formula_sum            'Cs3 I9 Zr2'
_chemical_name_systematic        'Cs3 Zr2 I9'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.269
_cell_length_b                   8.269
_cell_length_c                   19.908
_cell_volume                     1178.865
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Guthrie_INOCAJ_1981_1420.cif
_cod_data_source_block           Cs3I9Zr2
_cod_original_cell_volume        1178.866
_cod_database_code               4344300
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-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
Cs1 Cs+1 0.3333 0.6667 0.0699 1 0.0
I2 I-1 0.495 0.99 0.25 1 0.0
I1 I-1 0.83187 0.66374 0.0899 1 0.0
Zr1 Zr+3 0.6667 0.3333 0.17142 1 0.0
Cs2 Cs+1 0 0 0.25 1 0.0
