#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000470.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_9000470
loop_
_publ_author_name
'Smyth, J. R.'
_publ_section_title
;
 High temperature crystal chemistry of fayalite
 T = 300 deg C
 olivine
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1092
_journal_page_last               1097
_journal_volume                  60
_journal_year                    1975
_chemical_formula_sum            'Fe2 O4 Si'
_chemical_name_mineral           Fayalite
_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                   4.825
_cell_length_b                   10.491
_cell_length_c                   6.100
_cell_formula_units_Z            4
_cell_volume                     308.776
_database_code_amcsd             0000481
_diffrn_ambient_temperature      573.15
_exptl_crystal_density_diffrn    4.383
_cod_original_formula_sum        'Fe2 Si O4'
_cod_database_code               9000470
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
Fe1 0.00885 0.02119 0.01357 0.00128 -0.00134 -0.00292
Fe2 0.01238 0.01450 0.01225 0.00051 0.00000 0.00000
Si 0.00472 0.01227 0.01131 0.00128 0.00000 0.00000
O1 0.00295 0.01505 0.01527 0.00462 0.00000 0.00000
O2 0.00448 0.01840 0.01018 -0.00180 0.00000 0.00000
O3 0.00849 0.01115 0.01489 -0.00256 -0.00224 0.00357
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 0.00000 0.00000 0.00000
Fe2 0.98590 0.28030 0.25000
Si 0.42940 0.09760 0.25000
O1 0.76720 0.09330 0.25000
O2 0.20860 0.45290 0.25000
O3 0.28970 0.16300 0.03950
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000481
