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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/1/53/56/1535654.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_1535654
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           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.21
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   6.051
_cell_length_b                   10.569
_cell_length_c                   17.559
_cell_volume                     1122.701
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Troyanov_ZNOKAQ_1991_1139.cif
_cod_data_source_block           Cl3Ti1
_cod_original_formula_sum        'Cl3 Ti1'
_cod_database_code               1535654
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-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
Ti2 Ti+3 0.5 -0.159 0 1 0.0
Cl1 Cl-1 0.964 0 0.257 1 0.0
Cl5 Cl-1 0.139 -0.187 0.416 1 0.0
Cl4 Cl-1 0.822 -0.168 0.072 1 0.0
Cl3 Cl-1 0.361 0 0.092 1 0.0
Cl2 Cl-1 0.661 0 0.412 1 0.0
Ti1 Ti+3 0.822 -0.158 0.334 1 0.0
Cl6 Cl-1 0.49 -0.171 0.257 1 0.0
