#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/39/8103951.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_8103951
loop_
_publ_author_name
'Henke, H.'
_publ_section_title
;
 Crystal structures and phase transitions of (N O)2 Ti Cl6
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              474
_journal_page_last               483
_journal_volume                  217
_journal_year                    2002
_chemical_formula_sum            'Cl6 N2 O2 Ti'
_chemical_name_systematic        '(N O)2 (Ti Cl6)'
_space_group_IT_number           128
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.755
_cell_length_b                   6.755
_cell_length_c                   10.119
_cell_volume                     461.730
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Henke_ZEKRDZ_2002_347.cif
_cod_data_source_block           Cl6N2O2Ti1
_cod_original_cell_volume        461.7303
_cod_original_formula_sum        'Cl6 N2 O2 Ti1'
_cod_database_code               8103951
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x-1/2,y-1/2,z-1/2
-y-1/2,-x-1/2,z-1/2
x-1/2,-y-1/2,z-1/2
y-1/2,x-1/2,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
Cl1 Cl-1 0 0 0.23112 1 0.0
Ti1 Ti+4 0 0 0 1 0.0
O1 O-2 -0.0353 0.4536 0.2618 0.25 0.0
Cl2 Cl-1 0.18751 0.28967 0 1 0.0
N1 N+3 0.0544 0.5313 0.1977 0.25 0.0
