#------------------------------------------------------------------------------
#$Date: 2024-04-18 16:56:43 +0100 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/02/9000267.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_9000267
loop_
_publ_author_name
'Baur, W. H.'
_publ_section_title
;
 Computer-simulated crystal structures of observed and hypothetical Mg2SiO4
 polymorphs of low and high density
;
_journal_name_full               'American Mineralogist'
_journal_page_first              709
_journal_page_last               731
_journal_volume                  57
_journal_year                    1972
_chemical_compound_source        hypothetical
_chemical_formula_structural     'Mg2 (Si O4)'
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Forsterite
_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                   4.79
_cell_length_b                   10.19
_cell_length_c                   5.85
_cell_formula_units_Z            4
_cell_volume                     285.539
_database_code_amcsd             0000276
_exptl_crystal_density_diffrn    3.273
_cod_depositor_comments
;
Marking structure as theoretical according to the original publication,
which states that the structure was solved using distance least-squares
method.

Andrius Merkys
2015-10-06
;
_cod_original_formula_sum        'Si Mg2 O4'
_cod_struct_determination_method theoretical
_cod_database_code               9000267
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
Si 0.09450 0.40780 0.25000
Mg1 0.00000 0.00000 0.00000
Mg2 0.00560 0.26320 0.75000
O1 0.24990 0.09070 0.75000
O2 0.28320 0.05780 0.25000
O3 0.23120 0.33700 0.47070
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000276