#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000561.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_9000561
loop_
_publ_author_name
'Hazen, R. M.'
_publ_section_title
;Effects of temperature and pressure on the crystal structure of
 ferromagnesian olivine T = 600 deg C, P = 1 atm
;
_journal_name_full               'American Mineralogist'
_journal_page_first              286
_journal_page_last               295
_journal_volume                  62
_journal_year                    1977
_chemical_formula_structural     'Fe2 (Si O4)'
_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                   4.822
_cell_length_b                   10.460
_cell_length_c                   6.101
_cell_formula_units_Z            4
_cell_volume                     307.723
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    4.398
_cod_original_formula_sum        'Fe2 Si O4'
_cod_database_code               9000561
loop_
_symmetry_equiv_pos_as_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 0.01461 0.02716 0.01584 0.00026 -0.00268 -0.00550
Fe2 0.01838 0.01330 0.01509 0.00051 0.00000 0.00000
Si 0.00883 0.01441 0.01320 0.00077 0.00000 0.00000
O1 0.01048 0.02273 0.01603 0.00077 0.00000 0.00000
O2 0.02167 0.01053 0.01961 -0.00153 0.00000 0.00000
O3 0.01696 0.02383 0.01565 0.00358 0.00045 0.00517
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 0.00000 0.00000 0.00000
Fe2 0.98780 0.28020 0.25000
Si 0.42890 0.09580 0.25000
O1 0.76320 0.09260 0.25000
O2 0.21230 0.45140 0.25000
O3 0.28530 0.16310 0.03700
