#------------------------------------------------------------------------------
#$Date: 2023-03-26 09:09:57 +0100 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010026.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_1010026
loop_
_publ_author_name
'Posnjak, E'
'Barth, T F W'
_publ_section_title
;
Notes on some structures of the Ilmenite type
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              271
_journal_page_last               280
_journal_volume                  88
_journal_year                    1934
_chemical_formula_structural     'Ni Ti O3'
_chemical_formula_sum            'Ni O3 Ti'
_chemical_name_systematic        'Nickel titanium oxide'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                55.13
_cell_angle_beta                 55.13
_cell_angle_gamma                55.13
_cell_formula_units_Z            2
_cell_length_a                   5.45
_cell_length_b                   5.45
_cell_length_c                   5.45
_cell_volume                     101.5
_database_code_amcsd             0010537
_exptl_crystal_density_diffrn    5.057
_cod_original_sg_symbol_H-M      'R -3 R'
_cod_database_code               1010026
_amcsd_formula_title             NiTiO3
loop_
_space_group_symop_operation_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni2+ 2 c 0.353 0.353 0.353 1. 0 d
Ti1 Ti4+ 2 c 0.142 0.142 0.142 1. 0 d
O1 O2- 6 f 0.555 -0.055 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Ti4+ 4.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010537