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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/83/1528314.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_1528314
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           59
_symmetry_space_group_name_Hall  'P 2ac 2ac -1ac'
_symmetry_space_group_name_H-M   'P m n m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2728
_cell_length_b                   7.0857
_cell_length_c                   6.4817
_cell_volume                     563.658
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Angelkort_JSSCBI_2009_1691.cif
_cod_data_source_block           I3Ti1
_cod_original_cell_volume        563.6576
_cod_original_sg_symbol_Hall     '-P 2ab 2a (y-1/4,z,x-1/4)'
_cod_original_formula_sum        'I3 Ti1'
_cod_database_code               1528314
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x+1/2,-y,z+1/2
x+1/2,-y,-z+1/2
-x+1/2,-y,-z+1/2
x+1/2,-y,z+1/2
x,y,-z
-x,y,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
I3 I-1 0 0.07923 0 1 0.0
I2 I-1 0.6571 0.091587 0 1 0.0
I4 I-1 0.5 0.56006 0 1 0.0
I1 I-1 0.16325 -0.4085 0 1 0.0
Ti1 Ti+3 0 -0.24646 -0.22847 1 0.0
