#------------------------------------------------------------------------------
#$Date: 2016-12-04 14:27:10 +0200 (Sun, 04 Dec 2016) $
#$Revision: 188873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/47/1544718.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_1544718
loop_
_publ_author_name
'Ohgaki, M.'
'Tanaka, K.'
'Marumo, F.'
'Takei, H.'
_publ_section_title
;
 Electron-density distribution in ilmenite-type crystals III. Nickel (II)
 titanium (IV) trioxide, NiTiO3
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              133
_journal_page_last               144
_journal_volume                  14
_journal_year                    1988
_chemical_formula_sum            'Ni O3 Ti'
_chemical_name_common            NiTiO3
_chemical_name_mineral           'nickel titanium trioxide'
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.0394(9)
_cell_length_b                   5.0394(9)
_cell_length_c                   13.811(3)
_cell_volume                     303.75(10)
_cod_data_source_file            NiTiO3.cif
_cod_data_source_block           NiTiO3
_cod_original_formula_sum        'Ni Ti O3'
_cod_database_code               1544718
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
NiTi 0.9600 0.000000 0.000000 0.350630(10) Biso 0.451633 Ni
NiTi 0.0400 0.000000 0.000000 0.350630(10) Biso 0.451633 Ti
TiNi 0.9500 0.000000 0.000000 0.144210(10) Biso 0.431192 Ti
TiNi 0.0400 0.000000 0.000000 0.144210(10) Biso 0.431192 Ni
O 1.0 0.31490(11) 0.01602(11) 0.24661(3) Biso 0.447159 O
