#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/83/1528315.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_1528315
loop_
_publ_author_name
'Angelkort, J.'
'Schoenleber, A.'
'van Smaalen, S.'
_publ_section_title
;
 Low- and high-temperature crystal structure of Ti I3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              525
_journal_page_last               531
_journal_volume                  182
_journal_year                    2009
_chemical_formula_sum            'I3 Ti'
_chemical_name_systematic        'Ti I3'
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.1416
_cell_length_b                   7.1416
_cell_length_c                   6.5102
_cell_volume                     287.552
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Angelkort_JSSCBI_2009_1693.cif
_cod_data_source_block           I3Ti1
_cod_original_cell_volume        287.5518
_cod_original_formula_sum        'I3 Ti1'
_cod_database_code               1528315
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z
x-y,-y,-z+1/2
x,x-y,-z
y,x,-z+1/2
-x+y,y,-z
-x,-x+y,-z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z
-x+y,y,z-1/2
-x,-x+y,z
-y,-x,z-1/2
x-y,-y,z
x,x-y,z-1/2
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-1 0.31705 0 0.25 1 0.0
Ti1 Ti+3 0 0 0 1 0.0
