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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/16/9001615.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_9001615
loop_
_publ_author_name
'Bertolo, S.'
'Nimis, P.'
'Dal Negro, A.'
_publ_section_title
;
 Low-Ca augite from experimental alkali basalt at 18 kbar: Structural variation
 near the miscibility gap
 Atomic parameters from ICSD
;
_journal_name_full               'American Mineralogist'
_journal_page_first              668
_journal_page_last               674
_journal_volume                  79
_journal_year                    1994
_chemical_formula_sum            'Ca0.774 Fe0.11 Mg0.901 Na0.226 O6 Si2'
_chemical_name_mineral           Aegirine-augite
_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                 107.60
_cell_angle_gamma                90
_cell_length_a                   9.689
_cell_length_b                   8.824
_cell_length_c                   5.280
_cell_volume                     430.287
_exptl_crystal_density_diffrn    3.341
_[local]_cod_chemical_formula_sum_orig '(Ca.774 Na.226) Mg.901 Fe.11 Si2 O6'
_cod_database_code               9001615
_amcsd_database_code             AMCSD#0001666
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
Ca 0.02080 0.03250 0.01960 0.00000 0.00200 0.00000
Na 0.02080 0.03250 0.01960 0.00000 0.00200 0.00000
Mg 0.01300 0.01060 0.01620 0.00000 0.00360 0.00000
Fe1 0.01300 0.01060 0.01620 0.00000 0.00360 0.00000
Si 0.01330 0.01100 0.02070 -0.00020 0.00560 -0.00120
O1 0.01430 0.01700 0.02170 0.00190 0.00490 -0.00100
O2 0.02690 0.01450 0.03340 -0.00420 0.01430 -0.00640
O3 0.01470 0.03680 0.03660 -0.00080 0.00590 -0.01910
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
Ca 0.00000 0.28740 0.25000 0.77400 ?
Na 0.00000 0.28740 0.25000 0.22600 ?
Mg 0.00000 0.90560 0.25000 0.90100 ?
Fe1 0.00000 0.90560 0.25000 0.09900 ?
Si 0.29170 0.09180 0.24140 1.00000 ?
O1 0.11540 0.08680 0.14130 1.00000 ?
O2 0.36790 0.25220 0.33290 1.00000 ?
O3 0.35340 0.01740 0.00880 1.00000 ?
Fe2 0.00000 0.22290 0.25000 0.01100 0.02500