#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/41/4344117.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_4344117
loop_
_publ_author_name
'Jensen, E.A.'
'Corbett, J.D.'
_publ_section_title
;
 Cation substitutional chemistry in the (R7 X12 Z)-type structure for four
 lanthanum iodide examples
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6199
_journal_page_last               6205
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'Ca0.906 I12 La6.094 Os'
_chemical_name_systematic        '(Ca0.906 La0.094) La6 Os I12'
_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                   16.098
_cell_length_b                   16.098
_cell_length_c                   11.157
_cell_volume                     2503.928
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Jensen_INOCAJ_2002_300.cif
_cod_data_source_block           Ca0.906I12La6.094Os1
_cod_original_formula_sum        'Ca0.906 I12 La6.094 Os1'
_cod_database_code               4344117
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
I1 I 0.8204 0.94942 0.34 1 0.0
La2 La 0 0 0.5 0.094 0.0
Os1 Os 0 0 0 1 0.0
La1 La 0.95444 0.88236 0.14793 1 0.0
I2 I 0.7638 0.07725 0.0027 1 0.0
Ca1 Ca 0 0 0.5 0.906 0.0
