#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/05/9000554.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_9000554
loop_
_publ_author_name
'Hazen, R. M.'
_publ_section_title
;Effects of temperature and pressure on the crystal structure of
 ferromagnesian olivine T = -196 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_compound_source        Synthetic
_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                   4.814
_cell_length_b                   10.448
_cell_length_c                   6.076
_cell_formula_units_Z            4
_cell_volume                     305.603
_database_code_amcsd             0000565
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      77.15
_exptl_crystal_density_diffrn    4.429
_cod_original_formula_sum        'Fe2 Si O4'
_cod_database_code               9000554
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 0.00129 0.00498 0.00879 0.00025 -0.00030 -0.00064
Fe2 0.00211 0.00442 0.00860 0.00000 0.00000 0.00000
Si 0.00141 0.00442 0.01141 0.00127 0.00000 0.00000
O1 0.00047 0.00774 0.01665 0.00255 0.00000 0.00000
O2 0.00188 0.00719 0.01608 0.00178 0.00000 0.00000
O3 0.00423 0.00664 0.01328 -0.00051 0.00163 -0.00096
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 0.00000 0.00000 0.00000
Fe2 0.98610 0.27990 0.25000
Si 0.43130 0.09710 0.25000
O1 0.76840 0.09050 0.25000
O2 0.20750 0.45470 0.25000
O3 0.28750 0.16460 0.03590
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000565
