data_LiFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   133.42
_cell_angle_beta   133.42
_cell_angle_gamma   68.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeSi2
_chemical_formula_sum   'Li1 Fe1 Si2'
_cell_volume   48.47
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li1  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.79  0.88  1.0
  Si  Si2  1  0.79  0.0  0.88  1.0
  Si  Si3  1  0.0  0.0  0.76  1.0

data_LiFeSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   4.54
_cell_angle_alpha   113.29
_cell_angle_beta   113.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeSi2
_chemical_formula_sum   'Li1 Fe1 Si2'
_cell_volume   48.47
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.91  0.79  0.91  1.0
  Si  Si2  1  0.12  0.0  0.91  1.0
  Si  Si3  1  0.24  0.0  0.24  1.0

Li Fe Si Si
Li Fe Si Si 0 2 - o - 0 1 o - - 0 3 o o - 