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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/1/52/59/1525929.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_1525929
loop_
_publ_author_name
'Duan, W.-H.'
'Karki, B.B.'
'Gu, B.L.'
'Wentzcovitch, R.M.'
_publ_section_title
;
 Ab initio study of Mg Si O3 low-clinoenstatite at high pressure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              762
_journal_page_last               766
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_systematic        'Mg (Si O3)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.9
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4876
_cell_length_b                   8.6682
_cell_length_c                   5.105
_cell_volume                     399.515
_citation_journal_id_ASTM        AMMIAY
_cod_data_source_file            Duan_AMMIAY_2001_904.cif
_cod_data_source_block           Mg1O3Si1
_cod_original_cell_volume        399.5148
_cod_original_formula_sum        'Mg1 O3 Si1'
_cod_database_code               1525929
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
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
O4 O-2 0.3758 0.8382 0.1176 1 0.0
Mg1 Mg+2 0.2517 0.6557 0.2121 1 0.0
O5 O-2 0.6353 0.9838 0.3944 1 0.0
O1 O-2 0.8642 0.3396 0.1891 1 0.0
O6 O-2 0.6091 0.6876 0.4418 1 0.0
Mg2 Mg+2 0.2572 0.0129 0.2094 1 0.0
O2 O-2 0.1239 0.5046 0.3185 1 0.0
Si1 Si+4 0.0429 0.3424 0.2979 1 0.0
O3 O-2 0.1082 0.2856 0.6249 1 0.0
Si2 Si+4 0.5554 0.8377 0.2239 1 0.0
