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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/56/1535650.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_1535650
loop_
_publ_author_name
'Troyanov, S.I.'
'Snigireva, E.M.'
'Rybakov, V.B.'
_publ_section_title
;
 X-ray diffraction study of phase transition in alpha-TiCl3
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              1117
_journal_page_last               1122
_journal_volume                  36
_journal_year                    1991
_chemical_formula_sum            'Cl3 Ti'
_chemical_name_systematic        'Ti Cl3'
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   6.143
_cell_length_b                   6.143
_cell_length_c                   11.718
_cell_volume                     382.953
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Troyanov_ZNOKAQ_1991_1138.cif
_cod_data_source_block           Cl3Ti1
_cod_original_cell_volume        382.9528
_cod_original_formula_sum        'Cl3 Ti1'
_cod_database_code               1535650
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,-z+1/2
x,x-y,-z+1/2
-x+y,y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
y,x,z-1/2
-x,-x+y,z-1/2
x-y,-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
Ti2 Ti+3 0 0 0.75 1 0.0
Ti1 Ti+3 0.6667 0.3333 0.75 1 0.0
Cl1 Cl-1 0.9919 0.327 0.6326 1 0.0
