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#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010075.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_9010075
loop_
_publ_author_name
'Redhammer, G. J.'
'Amthauer, G.'
'Roth, G.'
'Tippelt, G.'
'Lottermoser, W.'
_publ_section_title
;
 Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
 spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
 Locality: synthetic
 Sample: Ae051, T = 298 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1271
_journal_page_last               1292
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum            'Ca0.949 Fe Na0.051 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                 105.088
_cell_angle_gamma                90
_cell_length_a                   9.8354
_cell_length_b                   9.0108
_cell_length_c                   5.2560
_cell_volume                     449.754
_diffrn_ambient_temperature      298
_[local]_cod_data_source_file    04194.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig '(Ca.949 Na.051) Fe Si2 O6'
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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca2 0.00000 0.30030 0.25000 0.94900 0.01000
Na2 0.00000 0.30030 0.25000 0.05100 0.01000
Fe2+1 0.00000 0.90690 0.25000 0.94900 0.00670
Fe3+1 0.00000 0.90690 0.25000 0.05100 0.00670
Si 0.28790 0.09230 0.23260 1.00000 0.00440
O1 0.11890 0.08930 0.15020 1.00000 0.00770
O2 0.36240 0.24730 0.32260 1.00000 0.00980
O3 0.35020 0.01900 0.99460 1.00000 0.00820