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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000329.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_9000329
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 = 600 C pyroxene
;
_journal_name_full               'American Mineralogist'
_journal_page_first              594
_journal_page_last               618
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Fe Na O6 Si2'
_chemical_name_mineral           Aegirine
_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                 107.32
_cell_angle_gamma                90
_cell_length_a                   9.699
_cell_length_b                   8.855
_cell_length_c                   5.307
_cell_volume                     435.123
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    3.526
_[local]_cod_chemical_formula_sum_orig 'Si2 Fe Na O6'
_cod_database_code               9000329
_amcsd_database_code             AMCSD#0000337
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 0.01034 0.01446 0.00988 -0.00129 0.00290 -0.00091
Fe1 0.01207 0.01490 0.01199 0.00000 0.00295 0.00000
Na2 0.04660 0.03027 0.02664 0.00000 -0.00482 0.00000
O1 0.01047 0.02149 0.01328 -0.00087 0.00238 0.00152
O2 0.02250 0.01728 0.02517 -0.00735 0.00711 -0.00127
O3 0.01459 0.02773 0.01398 0.00050 0.00335 -0.00545
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.29020 0.08890 0.23320
Fe1 0.00000 0.89740 0.25000
Na2 0.00000 0.30010 0.25000
O1 0.11420 0.07750 0.13640
O2 0.35870 0.25370 0.29750
O3 0.35110 0.00740 0.00980