#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/82/1538229.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_1538229
loop_
_publ_author_name
'Gronvold, F.'
'Langmyhr, F.J.'
_publ_section_title
;
 X-ray study of titanium selenides
;
_journal_name_full
'Acta Chemica Scandinavica (1-27,1973-42,1988)'
_journal_page_first              1949
_journal_page_last               1962
_journal_volume                  15
_journal_year                    1961
_chemical_formula_sum            'Se Ti'
_chemical_name_systematic        'Ti Se'
_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                   6.462
_cell_length_b                   3.494
_cell_length_c                   6.222
_cell_volume                     140.482
_citation_journal_id_ASTM        ACSAA4
_cod_data_source_file            Gronvold_ACSAA4_1961_1933.cif
_cod_data_source_block           Se1Ti1
_cod_original_cell_volume        140.4817
_cod_original_formula_sum        'Se1 Ti1'
_cod_database_code               1538229
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
Ti1 Ti 0.01 0.25 0.81 1 0.0
Se1 Se 0.22 0.25 0.42 1 0.0
