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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001615.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_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'
_[local]_cod_chemical_formula_sum_orig '(Ca.774 Na.226) Mg.901 Fe.11 Si2 O6'
_chemical_name_mineral           Aegirine-augite
_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
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
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
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
_cod_database_code 9001615