data_9008456
_chemical_name 'LiIn.82Sc.19Si2O6'
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: LiIn90
 Note: y(Si) changed to match reported bond lengths
;
_chemical_formula_sum 'Li (In.815 Sc.185) Si2 O6'
_cell_length_a 9.806
_cell_length_b 9.035
_cell_length_c 5.377
_cell_angle_alpha 90
_cell_angle_beta 110.46
_cell_angle_gamma 90
_cell_volume 446.335
_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   0.25010   0.25000   1.00000   0.01640
In   0.00000   0.89288   0.25000   0.81500   0.00280
Sc   0.00000   0.89288   0.25000   0.18500   0.00280
Si   0.30114   0.08514   0.27940   1.00000   0.00390
O1   0.12230   0.08280   0.16180   1.00000   0.00530
O2   0.37160   0.24530   0.36160   1.00000   0.00800
O3   0.35420   0.01500   0.04790   1.00000   0.00850