#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000471.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_9000471
loop_
_publ_author_name
'Smyth, J. R.'
_publ_section_title
;
 High temperature crystal chemistry of fayalite
 T = 600 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                   4.841
_cell_length_b                   10.521
_cell_length_c                   6.126
_cell_formula_units_Z            4
_cell_volume                     312.010
_database_code_amcsd             0000482
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    4.338
_cod_original_formula_sum        'Fe2 Si O4'
_cod_database_code               9000471
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 0.01532 0.03365 0.02110 0.00077 -0.00285 -0.00555
Fe2 0.02018 0.02243 0.01939 -0.00052 0.00000 0.00000
Si 0.00784 0.01907 0.01464 0.00026 0.00000 0.00000
O1 0.01496 0.02019 0.01958 0.00490 0.00000 0.00000
O2 0.00641 0.02355 0.01749 -0.00206 0.00000 0.00000
O3 0.01294 0.01794 0.02567 -0.00129 0.00030 0.00784
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 0.00000 0.00000 0.00000
Fe2 0.98660 0.28060 0.25000
Si 0.42950 0.09750 0.25000
O1 0.76730 0.09360 0.25000
O2 0.20940 0.45270 0.25000
O3 0.29060 0.16280 0.04030
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000482
