#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/58/9005880.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_9005880
loop_
_publ_author_name
'Ross, N. L.'
'Ko, J.'
'Prewitt, C. T.'
_publ_section_title
;
 A new phase transition in MnTiO3: LiNbO3-perovskite structure
 Sample: P = 4.5 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              621
_journal_page_last               629
_journal_volume                  16
_journal_year                    1989
_chemical_formula_structural     MnTiO3
_chemical_formula_sum            'Mn O3 Ti'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.1048
_cell_length_b                   5.3046
_cell_length_c                   7.418
_cell_formula_units_Z            4
_cell_volume                     200.871
_database_code_amcsd             0007462
_diffrn_ambient_pressure         4.5e+06
_exptl_crystal_density_diffrn    4.987
_cod_original_formula_sum        'Mn Ti O3'
_cod_database_code               9005880
_amcsd_formula_title             MnTiO3
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn 0.98750 0.05430 0.25000 0.01115
Ti 0.00000 0.50000 0.00000 0.00849
O1 0.11340 0.45340 0.25000 0.00709
O2 0.68850 0.30730 0.06210 0.01013
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007462
