#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000337.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_9000337
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 = 400 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                 105.01
_cell_angle_gamma                90
_cell_length_a                   9.87
_cell_length_b                   9.077
_cell_length_c                   5.258
_cell_volume                     454.992
_diffrn_ambient_temperature      673.15
_exptl_crystal_density_diffrn    3.622
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_346'
_[local]_cod_chemical_formula_sum_orig 'Si2 Fe Ca O6'
_cod_database_code               9000337
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.28750 0.09210 0.23290
Fe1 0.00000 0.90640 0.25000
Ca2 0.00000 0.29930 0.25000
O1 0.11950 0.08980 0.15190
O2 0.36190 0.24490 0.32110
O3 0.34970 0.01800 0.99490
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 0.00944 0.00985 0.00885 -0.00070 0.00248 -0.00049
Fe1 0.01206 0.01165 0.01115 0.00000 0.00186 0.00000
Ca2 0.02155 0.01415 0.01418 0.00000 -0.00130 0.00000
O1 0.01022 0.01620 0.01416 0.00088 0.00233 0.00035
O2 0.02182 0.01344 0.01940 -0.00552 0.00439 -0.00182
O3 0.01344 0.01949 0.01288 0.00000 0.00395 -0.00528