#------------------------------------------------------------------------------
#$Date: 2013-03-28 16:17:04 +0000 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/84/9008455.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9008455
loop_
_publ_author_name
'Redhammer, G. J.'
'Roth, G.'
_publ_section_title
;
 Structural variation and crystal chemistry of LiMe3+Si2O6 clinopyroxenes
 Me3+ = Al, Ga, Cr, V, Fe, Sc, and In
 Sample: LiIn65
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              278
_journal_page_last               294
_journal_volume                  219
_journal_year                    2004
_chemical_formula_structural     LiIn.55Sc.45Si2O6
_chemical_formula_sum            'In0.553 Li O6 Sc0.447 Si2'
_chemical_name_mineral           LiIn.55Sc.45Si2O6
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.41
_cell_angle_gamma                90
_cell_length_a                   9.802
_cell_length_b                   9.005
_cell_length_c                   5.370
_cell_volume                     444.237
_exptl_crystal_density_diffrn    3.629
_[local]_cod_chemical_formula_sum_orig 'Li (In.553 Sc.447) Si2 O6'
_cod_database_code               9008455
_amcsd_database_code             AMCSD#0010779
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
Li 0.00000 0.25230 0.25000 1.00000 0.01810
In 0.00000 0.89341 0.25000 0.55300 0.00320
Sc 0.00000 0.89341 0.25000 0.44700 0.00320
Si 0.30044 0.08581 0.27860 1.00000 0.00390
O1 0.12210 0.08320 0.16060 1.00000 0.00540
O2 0.37150 0.24650 0.35660 1.00000 0.00920
O3 0.35440 0.01260 0.05040 1.00000 0.00960