#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000536.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_9000536
loop_
_publ_author_name
'Hazen, R. M.'
_publ_section_title
;
 Effects of temperature and pressure on the crystal structure of forsterite
 T = 350 C P = 1 atm
 olivine
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1280
_journal_page_last               1293
_journal_volume                  61
_journal_year                    1976
_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                   4.763
_cell_length_b                   10.24
_cell_length_c                   5.999
_cell_formula_units_Z            4
_cell_volume                     292.590
_database_code_amcsd             0000547
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      623.15
_exptl_crystal_density_diffrn    3.194
_cod_original_formula_sum        'Si Mg2 O4'
_cod_database_code               9000536
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si 0.00299 0.00531 0.00456 0.00025 0.00000 0.00000
Mg1 0.00862 0.01116 0.00529 -0.00025 -0.00072 -0.00218
Mg2 0.00931 0.00744 0.00820 0.00012 0.00000 0.00000
O1 0.01080 0.00637 0.00930 0.00074 0.00000 0.00000
O2 0.00839 0.00744 0.00729 -0.00025 0.00000 0.00000
O3 0.00942 0.00850 0.00675 -0.00074 -0.00029 0.00187
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.42570 0.09390 0.25000
Mg1 0.00000 0.00000 0.00000
Mg2 0.99150 0.27800 0.25000
O1 0.76570 0.09100 0.25000
O2 0.21780 0.44920 0.25000
O3 0.28220 0.16190 0.03470
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000547
