#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000328.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000328
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            'Si2 Fe Na O6'
_chemical_name_mineral           Aegirine
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.33
_cell_angle_gamma                90
_cell_length_a                   9.677
_cell_length_b                   8.829
_cell_length_c                   5.298
_cell_volume                     432.104
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 0.29040 0.08910 0.23380
Fe1 0.00000 0.89790 0.25000
Na2 0.00000 0.30000 0.25000
O1 0.11410 0.07780 0.13680
O2 0.35860 0.25450 0.29890
O3 0.35140 0.00760 0.01120
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 0.00705 0.01114 0.00815 -0.00103 0.00206 -0.00025
Fe1 0.00839 0.01125 0.00952 0.00000 0.00187 0.00000
Na2 0.03459 0.02279 0.02116 0.00000 -0.00218 0.00000
O1 0.00731 0.01635 0.01070 -0.00157 0.00154 0.00163
O2 0.01591 0.01430 0.02020 -0.00545 0.00556 -0.00118
O3 0.01003 0.02085 0.01236 -0.00079 0.00286 -0.00452