#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529073.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_1529073
loop_
_publ_author_name
'Wontcheu, J.'
'Kockelmann, W.'
'Bensch, W.'
'Schnelle, W.'
'Huang Zhongle'
_publ_section_title
;
 Synthesis, crystal structures, metal - atom distribution and magnetic
 properties of Cr(5-x) Ti(x) Se8 (x = 2, 3, 4)
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              506
_journal_page_last               514
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'Cr0.678 Se8 Ti4.03'
_chemical_name_systematic        'Cr0.678 Ti4.03 Se8'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.62
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3688
_cell_length_b                   7.1688
_cell_length_c                   11.931
_cell_volume                     1057.853
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Wontcheu_SSSCFJ_2007_1397.cif
_cod_data_source_block           Cr0.678Se8Ti4.03
_cod_original_sg_symbol_Hall     '-C 2y '
_cod_original_sg_symbol_H-M      'C 1 2/m 1 '
_cod_database_code               1529073
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,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
Cr4 Cr+3 0.25 0.25 0 0.093 0.0
Cr1 Cr+3 0.5 0 0.5 0.252 0.0
Ti3 Ti+3 -0.0002 0 0.2457 0.95 0.0
Cr3 Cr+3 -0.0002 0 0.2457 0.05 0.0
Se1 Se-2 0.1664 0 0.1297 1 0.0
Ti4 Ti+3 0.25 0.25 0 0.016 0.0
Ti1 Ti+3 0.5 0 0.5 0.238 0.0
Cr2 Cr+3 0.25 0.2711 0.25 0.07 0.0
Se3 Se-2 0.4145 0.2495 0.1203 1 0.0
Se2 Se-2 0.1643 0.5 0.1164 1 0.0
Ti2 Ti+3 0.25 0.2711 0.25 0.93 0.0
