#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000358.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_9000358
loop_
_publ_author_name
'Smyth, J. R.'
_publ_section_title
;
 An orthopyroxene structure up to 850 C
 T = 850 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              636
_journal_page_last               648
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Ca0.032 Fe0.65 Mg1.318 O6 Si2'
_chemical_name_mineral           Ferrosilite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.546
_cell_length_b                   9.081
_cell_length_c                   5.298
_cell_formula_units_Z            8
_cell_volume                     892.269
_database_code_amcsd             0000367
_diffrn_ambient_temperature      1123.15
_exptl_crystal_density_diffrn    3.302
_cod_original_formula_sum        'Mg1.318 Fe.65 Ca.032 Si2 O6'
_cod_database_code               9000358
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
Mg1 0.37460 0.65140 0.89190 0.49300 ?
Fe1 0.37460 0.65140 0.89190 0.50700 ?
Fe2 0.37670 0.48560 0.39050 0.14300 ?
Mg2 0.37670 0.48560 0.39050 0.82500 ?
Ca2 0.37670 0.48560 0.39050 0.03200 ?
Sia 0.27200 0.33890 0.06440 1.00000 ?
Sib 0.47500 0.33720 0.77840 1.00000 ?
O1a 0.18410 0.33740 0.05500 1.00000 0.05281
O2a 0.31260 0.49500 0.07730 1.00000 0.03964
O3a 0.29870 0.23940 -0.17240 1.00000 0.03939
O1b 0.56210 0.34100 0.77460 1.00000 ?
O2b 0.43480 0.48440 0.71330 1.00000 0.03901
O3b 0.45040 0.22280 0.55290 1.00000 0.04420
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000367
