#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$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
_chemical_name 'Aegirine-augite'
loop_
_publ_author_name
'Bertolo S'
'Nimis P'
'Dal Negro A'
_journal_name_full "American Mineralogist"
_journal_volume 79
_journal_year 1994
_journal_page_first 668
_journal_page_last 674
_publ_section_title
;
 Low-Ca augite from experimental alkali basalt at 18 kbar: Structural variation
 near the miscibility gap
 Atomic parameters from ICSD
;
_chemical_formula_sum '(Ca.774 Na.226) Mg.901 Fe.11 Si2 O6'
_cell_length_a 9.689
_cell_length_b 8.824
_cell_length_c 5.280
_cell_angle_alpha 90
_cell_angle_beta 107.60
_cell_angle_gamma 90
_cell_volume 430.287
_symmetry_space_group_name_H-M 'C 1 2/c 1'
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_Uiso_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