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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/07/9010776.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_9010776
loop_
_publ_author_name
'Heinemann, R.'
'Kroll, H.'
'Kirfel, A.'
'Barbier, B.'
_publ_section_title
;
 Order and anti-order in olivine III: variation of the cation distribution,
 in the Fe,Mg olivine solid solution series with temperature and composition
 Sample: CSR-2, T = 450 C
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              15
_journal_page_last               27
_journal_paper_doi               10.1127/0935-1221/2007/0019-0015
_journal_volume                  19
_journal_year                    2007
_chemical_compound_source        'Saar-Nahe basin, Germany'
_chemical_formula_sum            'Fe0.45 Mg1.55 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                   4.7908
_cell_length_b                   10.3232
_cell_length_c                   6.0434
_cell_formula_units_Z            4
_cell_volume                     298.885
_database_code_amcsd             0007190
_diffrn_ambient_temperature      723.15
_exptl_crystal_density_diffrn    3.442
_cod_original_formula_sum        'Si (Mg1.55 Fe.45) O4'
_cod_database_code               9010776
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 0.00800 0.01220 0.01060 0.00020 0.00000 0.00000
MgM1 0.01190 0.02070 0.01180 -0.00020 -0.00170 -0.00350
FeM1 0.01190 0.02070 0.01180 -0.00020 -0.00170 -0.00350
MgM2 0.01560 0.01290 0.01360 0.00040 0.00000 0.00000
FeM2 0.01560 0.01290 0.01360 0.00040 0.00000 0.00000
O1 0.00870 0.01840 0.01200 0.00000 0.00000 0.00000
O2 0.01290 0.01170 0.01400 -0.00050 0.00000 0.00000
O3 0.01200 0.01760 0.01400 0.00030 -0.00070 0.00350
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si 0.42728 0.09495 0.25000 1.00000
MgM1 0.00000 0.00000 0.00000 0.76000
FeM1 0.00000 0.00000 0.00000 0.24000
MgM2 0.98937 0.27877 0.25000 0.79000
FeM2 0.98937 0.27877 0.25000 0.21000
O1 0.76479 0.09203 0.25000 1.00000
O2 0.21830 0.44934 0.25000 1.00000
O3 0.28146 0.16339 0.03537 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007190
