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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000336.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_9000336
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 = 24 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_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.74
_cell_angle_gamma                90
_cell_length_a                   9.845
_cell_length_b                   9.024
_cell_length_c                   5.245
_cell_volume                     450.638
_diffrn_ambient_temperature      297.15
_exptl_crystal_density_diffrn    3.657
_[local]_cod_chemical_formula_sum_orig 'Si2 Fe Ca O6'
_cod_database_code               9000336
_amcsd_database_code             AMCSD#0000344
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
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 0.00510 0.00479 0.00468 -0.00017 0.00130 -0.00051
Fe1 0.00583 0.00491 0.00572 0.00000 0.00125 0.00000
Ca2 0.00987 0.00705 0.00693 0.00000 0.00015 0.00000
O1 0.00551 0.00916 0.00717 0.00074 0.00108 -0.00016
O2 0.01153 0.00817 0.00954 -0.00283 0.00210 -0.00093
O3 0.00758 0.01015 0.00759 -0.00061 0.00254 -0.00260
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.28780 0.09240 0.23260
Fe1 0.00000 0.90750 0.25000
Ca2 0.00000 0.30030 0.25000
O1 0.11970 0.09040 0.15250
O2 0.36270 0.24610 0.32280
O3 0.35020 0.01980 0.99320