data_global
_amcsd_formula_title 'LiSc.61Fe.39Si2O6'
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: ScFe40
;
_database_code_amcsd 0011118
_chemical_formula_sum 'Li Sc.614 Fe.385 Si2 O6'
_cell_length_a 9.747
_cell_length_b 8.846
_cell_length_c 5.335
_cell_angle_alpha 90
_cell_angle_beta 110.28
_cell_angle_gamma 90
_cell_volume 431.479
_exptl_crystal_density_diffrn      3.205
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_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   0.25710   0.25000   1.00000   0.02090
Sc   0.00000   0.89631   0.25000   0.61400   0.00750
Fe   0.00000   0.89631   0.25000   0.38500   0.00750
Si   0.29783   0.08790   0.27210   1.00000   0.00830
O1   0.11890   0.08420   0.15410   1.00000   0.00970
O2   0.36870   0.25260   0.33710   1.00000   0.01360
O3   0.35490   0.00320   0.05530   1.00000   0.01520