#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/9/9008453.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_9008453
_chemical_name 'LiSc.79In.20Si2O6'
loop_
_publ_author_name
'Redhammer G J'
'Roth G'
_journal_name_full "Zeitschrift fur Kristallographie"
_journal_volume 219
_journal_year 2004
_journal_page_first 278
_journal_page_last 294
_publ_section_title
;
 Structural variation and crystal chemistry of LiMe3+Si2O6 clinopyroxenes
 Me3+ = Al, Ga, Cr, V, Fe, Sc, and In
 Sample: LiIn25
;
_chemical_formula_sum 'Li Sc.787 In.203 Si2 O6'
_cell_length_a 9.801
_cell_length_b 8.965
_cell_length_c 5.361
_cell_angle_alpha 90
_cell_angle_beta 110.38
_cell_angle_gamma 90
_cell_volume 441.563
_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
Li   0.00000   0.25450   0.25000   1.00000   0.01810
Sc   0.00000   0.89436   0.25000   0.78700   0.00308
In   0.00000   0.89436   0.25000   0.20300   0.00308
Si   0.29959   0.08650   0.27812   1.00000   0.00380
O1   0.12114   0.08320   0.15900   1.00000   0.00540
O2   0.37090   0.24780   0.34940   1.00000   0.00880
O3   0.35450   0.00880   0.05470   1.00000   0.01020