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#$Date: 2015-07-11 23:45:46 +0300 (Sat, 11 Jul 2015) $
#$Revision: 146344 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/53/1525387.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_1525387
loop_
_publ_author_name
'Tigchelaar, D.'
'Haange, R.J.'
'Wiegers, G.A.'
'van Bruggen, C.F.'
_publ_section_title
;
 The synthesis, structure and physical properties of a non-stoichiometric
 sodium chromium selenide, Na0.34 Cr1.15 Se2
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              729
_journal_page_last               739
_journal_volume                  16
_journal_year                    1981
_chemical_formula_sum            'Cr1.15 Na0.32 Se2'
_chemical_name_systematic        'Na0.32 Cr1.15 Se2'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   3.617
_cell_length_b                   3.617
_cell_length_c                   38.99
_cell_volume                     441.754
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Tigchelaar_MRBUAC_1981_516.cif
_cod_data_source_block           Cr1.15Na0.32Se2
_cod_original_cell_volume        441.7545
_cod_database_code               1525387
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
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
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+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
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+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
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+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
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+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
Se1 Se-2 0 0 0.0564 1 0.0
Cr2 Cr+3 0 0 0.5 0.427 0.0
Se2 Se-2 0 0 0.2039 1 0.0
Na1 Na+1 0 0 0.336 0.319 0.0
Cr1 Cr+3 0 0 0.4239 0.933 0.0
