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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/13/1521374.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_1521374
loop_
_publ_author_name
'Karki, B.B.'
'Duan, W.'
'da Silva, C.R.S.'
'Wentzcovitch, R.M.'
_publ_section_title
;
 Ab initio structure of Mg Si O3 ilmenite at high pressure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              317
_journal_page_last               320
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_systematic        'Mg (Si O3)'
_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_formula_units_Z            6
_cell_length_a                   4.686
_cell_length_b                   4.686
_cell_length_c                   13.291
_cell_volume                     252.751
_citation_journal_id_ASTM        AMMIAY
_cod_data_source_file            Karki_AMMIAY_2000_952.cif
_cod_data_source_block           Mg1O3Si1
_cod_original_formula_sum        'Mg1 O3 Si1'
_cod_database_code               1521374
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x+2/3,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+2/3,-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+1/3,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+1/3,-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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0.3205 0.0326 0.2416 1 0.0
Mg1 Mg+2 0 0 0.3586 1 0.0
Si1 Si+4 0 0 0.157 1 0.0
