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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/1/53/83/1538356.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_1538356
loop_
_publ_author_name
'Natta, G.'
'Corradini, P.'
'Allegra, G.'
_publ_section_title
;
 The Different Crystalline Modifications of TiCl₃, a Catalyst Component
 for the Polymerization of α-Olefins. I: α-, β-, γ-TiCl₃.
 II: δ-TiCl₃
;
_journal_issue                   156
_journal_name_full               'Journal of Polymer Science'
_journal_page_first              399
_journal_page_last               410
_journal_paper_doi               10.1002/pol.1961.1205115602
_journal_volume                  51
_journal_year                    1961
_chemical_formula_sum            'Cl3 Ti'
_chemical_name_systematic        'Ti Cl3'
_space_group_IT_number           151
_symmetry_space_group_name_Hall  'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 31 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   6.14
_cell_length_b                   6.14
_cell_length_c                   17.4
_cell_volume                     568.089
_citation_journal_id_ASTM        JPSCAU
_cod_data_source_file            Natta_JPSCAU_1961_1070.cif
_cod_data_source_block           Cl3Ti1
_cod_original_cell_volume        568.0893
_cod_original_sg_symbol_Hall     'P 31 2 (x,y,z+1/3)'
_cod_original_formula_sum        'Cl3 Ti1'
_cod_database_code               1538356
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z+1/3
-x+y,-x,z+2/3
-y,-x,-z+2/3
x,x-y,-z
-x+y,y,-z+1/3
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
Cl3 Cl-1 0.7778 -0.7778 0.5873 1 0.0
Ti1 Ti+3 0.1111 -0.1111 0.3333 1 0.0
Ti2 Ti+3 0.7778 -0.7778 0.3333 1 0.0
Cl1 Cl-1 0.1111 -0.1111 0.5873 1 0.0
Cl2 Cl-1 0.4444 -0.4444 0.5873 1 0.0
