#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (Thu 25 de Apr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/37/9003760.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_9003760
loop_
_publ_author_name
'Yamanaka, T.'
'Komatsu, Y.'
'Sugahara, M.'
'Nagai, T.'
_publ_section_title
;
 Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression
 Sample: P = 5.8 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1301
_journal_page_last               1307
_journal_paper_doi               10.2138/am.2005.1621
_journal_volume                  90
_journal_year                    2005
_chemical_formula_structural     MgTiO3
_chemical_formula_sum            'Mg 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                   5.006
_cell_length_b                   5.006
_cell_length_c                   13.689
_cell_formula_units_Z            6
_cell_volume                     297.087
_database_code_amcsd             0003879
_diffrn_ambient_pressure         5.8e+06
_exptl_crystal_density_diffrn    4.031
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Mg Ti O3'
_cod_database_code               9003760
_amcsd_formula_title             MgTiO3
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_U_iso_or_equiv
Mg 0.00000 0.00000 0.35590 0.00608
Ti 0.00000 0.00000 0.14530 0.00317
O 0.31520 0.02220 0.24740 0.00507
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003879
