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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/59/9005913.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_9005913
loop_
_publ_author_name
'Ottonello, G.'
'Princivalle, F.'
'Della Giusta, A.'
_publ_section_title
;
 Temperature, composition, and fO2 effects on intersite
 distribution of Mg and Fe2+ in olivines
 Sample: 3153b
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              301
_journal_page_last               312
_journal_volume                  17
_journal_year                    1990
_chemical_formula_sum            'Ca0.005 Fe0.399 Mg1.584 Mn0.012 O4 Si'
_chemical_name_mineral           Olivine
_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                   4.7701
_cell_length_b                   10.2556
_cell_length_c                   6.0060
_cell_formula_units_Z            4
_cell_volume                     293.815
_database_code_amcsd             0007495
_exptl_crystal_density_diffrn    3.475
_cod_original_formula_sum        'Mg1.584 Fe.399 Mn.012 Ca.005 Si O4'
_cod_database_code               9005913
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
MgM1 0.00000 0.00000 0.00000 0.78200 0.00785
FeM1 0.00000 0.00000 0.00000 0.21800 0.00785
MgM2 0.98890 0.27800 0.25000 0.80200 0.00760
FeM2 0.98890 0.27800 0.25000 0.18100 0.00760
MnM2 0.98890 0.27800 0.25000 0.01200 0.00760
CaM2 0.98890 0.27800 0.25000 0.00500 0.00760
SiT 0.42710 0.09480 0.25000 1.00000 0.00646
O1 0.76640 0.09170 0.25000 1.00000 0.00646
O2 0.21920 0.44830 0.25000 1.00000 0.00785
O3 0.27960 0.16340 0.03380 1.00000 0.00861
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007495
