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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000340.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_9000340
loop_
_publ_author_name
'Cameron, M.'
'Sueno, S.'
'Prewitt, C. T.'
'Papike, J. J.'
_publ_section_title
;High-temperature crystal chemistry of acmite, diopside, hedenbergite,
 jadeite, spodumene, and ureyite T = 900 C pyroxene
;
_journal_name_full               'American Mineralogist'
_journal_page_first              594
_journal_page_last               618
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Ca Fe O6 Si2'
_chemical_name_mineral           Hedenbergite
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.22
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.906
_cell_length_b                   9.164
_cell_length_c                   5.273
_cell_volume                     461.886
_database_code_amcsd             0000349
_diffrn_ambient_temperature      1173.15
_exptl_crystal_density_diffrn    3.568
_cod_original_formula_sum        'Si2 Fe Ca O6'
_cod_database_code               9000340
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,y,1/2-z
6 1/2-x,1/2+y,1/2-z
7 -x,-y,-z
8 1/2-x,1/2-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 0.01625 0.01817 0.01464 -0.00120 0.00392 -0.00076
Fe1 0.02291 0.02310 0.01865 0.00000 0.00301 0.00000
Ca2 0.04226 0.02497 0.02593 0.00000 -0.00217 0.00000
O1 0.01726 0.03059 0.02433 -0.00089 0.00488 -0.00002
O2 0.03809 0.02404 0.03091 -0.00861 0.00611 -0.00149
O3 0.02393 0.03225 0.02227 0.00022 0.00796 -0.01082
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.28720 0.09150 0.23270
Fe1 0.00000 0.90510 0.25000
Ca2 0.00000 0.29870 0.25000
O1 0.11930 0.08890 0.15060
O2 0.36170 0.24290 0.31880
O3 0.34860 0.01620 0.99730