#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005843.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_9005843
_chemical_name 'Aegirine-augite'
loop_
_publ_author_name
'Ghose S'
'Kersten M'
'Langer K'
'Rossi G'
'Ungaretti L'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 13
_journal_year 1986
_journal_page_first 291
_journal_page_last 305
_publ_section_title
;
 Crystal field spectra and Jahn Teller effect of Mn3+
 in clinopyroxene and clinoamphiboles from India
 Note: variety blanfordite
;
_chemical_formula_sum '(Ca.34 Na.66) Al.03 Ti.01 Fe.52 Mn.09 Mg.36 Si1.99 O6'
_cell_length_a 9.6787
_cell_length_b 8.8394
_cell_length_c 5.2755
_cell_angle_alpha 90
_cell_angle_beta 106.903
_cell_angle_gamma 90
_cell_volume 431.841
_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
CaM2   0.00000   0.30020   0.25000   0.34000   0.01077
NaM2   0.00000   0.30020   0.25000   0.66000   0.01077
AlM1   0.00000   0.90098   0.25000   0.02000   0.00570
TiM1   0.00000   0.90098   0.25000   0.01000   0.00570
FeM1   0.00000   0.90098   0.25000   0.52000   0.00570
MnM1   0.00000   0.90098   0.25000   0.09000   0.00570
MgM1   0.00000   0.90098   0.25000   0.36000   0.00570
Al   0.28911   0.09109   0.23338   0.00500   0.00443
Si   0.28911   0.09109   0.23338   0.99500   0.00443
O1   0.11465   0.08185   0.13927   1.00000   0.00747
O2   0.35967   0.25376   0.30926   1.00000   0.00874
O3   0.35132   0.01229   0.00546   1.00000   0.00747