data_global
_amcsd_formula_title 'LiFeSi2O6'
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: LiFe
;
_database_code_amcsd 0011113
_chemical_formula_sum 'Li Fe Si2 O6'
_cell_length_a 9.664
_cell_length_b 8.660
_cell_length_c 5.293
_cell_angle_alpha 90
_cell_angle_beta 110.19
_cell_angle_gamma 90
_cell_volume 415.753
_exptl_crystal_density_diffrn      3.434
_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_U_iso_or_equiv
Li   0.00000   0.26280   0.25000   0.01430
Fe   0.00000   0.89835   0.25000   0.00350
Si   0.29611   0.08949   0.26580   0.00330
O1   0.11600   0.08460   0.14970   0.00460
O2   0.36620   0.25840   0.32520   0.00810
O3   0.35570  -0.00130   0.05530   0.00840