#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (Thu 25 de Apr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/59/9005910.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_9005910
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: 3149c
;
_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            'Ca0.006 Fe0.825 Mg1.139 Mn0.03 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                   4.7911
_cell_length_b                   10.3316
_cell_length_c                   6.0350
_cell_formula_units_Z            4
_cell_volume                     298.731
_database_code_amcsd             0007492
_exptl_crystal_density_diffrn    3.729
_cod_original_formula_sum        'Mg1.139 Fe.825 Mn.03 Ca.006 Si O4'
_cod_database_code               9005910
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 0.54700 0.00899
FeM1 0.00000 0.00000 0.00000 0.45300 0.00899
MgM2 0.98720 0.27860 0.25000 0.59200 0.00874
FeM2 0.98720 0.27860 0.25000 0.37200 0.00874
MnM2 0.98720 0.27860 0.25000 0.03000 0.00874
CaM2 0.98720 0.27860 0.25000 0.00600 0.00874
SiT 0.42810 0.09560 0.25000 1.00000 0.00785
O1 0.76600 0.09200 0.25000 1.00000 0.00950
O2 0.21540 0.45010 0.25000 1.00000 0.01001
O3 0.28160 0.16400 0.03470 1.00000 0.01001
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007492
