#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/73/9007389.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007389
loop_
_publ_author_name
'Liferovich, R. P.'
'Mitchell, R. H.'
_publ_section_title
;
 Rhombohedral ilmenite group nickel titanates with Zn, Mg, and Mn:
 synthesis and crystal structures
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              442
_journal_page_last               449
_journal_paper_doi               10.1007/s00269-005-0020-7
_journal_volume                  32
_journal_year                    2005
_chemical_formula_structural     NiTiO3
_chemical_formula_sum            'Ni O3 Ti'
_space_group_IT_number           148
_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_length_a                   5.0321
_cell_length_b                   5.0321
_cell_length_c                   13.7924
_cell_formula_units_Z            6
_cell_volume                     302.461
_database_code_amcsd             0008982
_exptl_crystal_density_diffrn    5.092
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ni Ti O3'
_cod_database_code               9007389
_amcsd_formula_title             NiTiO3
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
NiA 0.00000 0.00000 0.35060 1.00000 0.00431
TiB 0.00000 0.00000 0.14450 1.00000 0.00228
O1 0.31510 0.01780 0.24550 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008982
