#------------------------------------------------------------------------------
#$Date: 2015-09-18 00:55:39 +0300 (Fri, 18 Sep 2015) $
#$Revision: 157244 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/17/1531702.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_1531702
loop_
_publ_author_name
'Kleinke, H.'
_publ_section_title
;
 Ti5 Sb2.2 Se0.8: the first titanium antimonide - selenide
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              132
_journal_page_last               137
_journal_volume                  336
_journal_year                    2002
_chemical_formula_sum            'Sb2.2 Se0.8 Ti5'
_chemical_name_systematic        'Ti5 Sb2 (Sb0.2 Se0.8)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.222
_cell_length_b                   8.21
_cell_length_c                   6.9618
_cell_volume                     584.252
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Kleinke_JALCEU_2002_433.cif
_cod_data_source_block           Sb2.2Se0.8Ti5
_cod_original_cell_volume        584.2525
_cod_database_code               1531702
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-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
Se1 Se-2 0.48121 0.25 0.58458 0.798 0.0
Ti1 Ti+1 0.05838 0.0523 0.1934 1 0.0
Ti2 Ti+1 0.2281 0.25 0.8274 1 0.0
Sb1 Sb-3 0.32398 0.48989 0.07089 1 0.0
Ti3 Ti+1 0.2874 0.25 0.3485 1 0.0
Ti4 Ti+1 0.0037 0.25 0.5289 1 0.0
Sb2 Sb-3 0.48121 0.25 0.58458 0.202 0.0
