#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002241.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_9002241
_chemical_name 'Ilvaite'
loop_
_publ_author_name
'Bonazzi P'
'Bindi L'
_journal_name_full "American Mineralogist"
_journal_volume 84
_journal_year 1999
_journal_page_first 1604
_journal_page_last 1612
_publ_section_title
;
 Structural adjustments induced by heat treatment in ilvaite
 Sample: RM at T = 660 deg C
;
_chemical_formula_sum 'Ca Fe2.81 Mg.06 Al.08 Mn.05 Si2 O9'
_cell_length_a 13.008
_cell_length_b 8.802
_cell_length_c 5.842
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 668.888
_symmetry_space_group_name_H-M 'P n a m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-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   0.81562   0.37326   0.75000   1.00000   0.00957
Fe1   0.88880   0.05419  -0.00169   0.93000   0.00773
Mg1   0.88880   0.05419  -0.00169   0.03000   0.00773
Al1   0.88880   0.05419  -0.00169   0.04000   0.00773
Fe2   0.93565   0.73917   0.25000   0.95000   0.00830
Mn2   0.93565   0.73917   0.25000   0.05000   0.00830
Si1   0.96320   0.36724   0.25000   1.00000   0.00639
Si2   0.68289   0.23103   0.25000   1.00000   0.00589
O1   0.01464   0.02588   0.75000   1.00000   0.01118
O2   0.93945   0.27077   0.01623   1.00000   0.00937
O3   0.78146   0.11217   0.25000   1.00000   0.00818
O4   0.67292   0.33335   0.01754   1.00000   0.00901
O5   0.58862   0.10440   0.25000   1.00000   0.00950
O6   0.59678   0.02416   0.75000   1.00000   0.01465
O7   0.80392   0.11225   0.75000   1.00000   0.01128