data_LiFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.01
_cell_angle_alpha   98.37
_cell_angle_beta   98.37
_cell_angle_gamma   39.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeSi2
_chemical_formula_sum   'Li1 Fe1 Si2'
_cell_volume   51.83
_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  0.45  0.0  0.47  1.0
  Si  Si2  1  0.26  0.0  0.48  1.0
  Si  Si3  1  0.65  0.0  0.46  1.0

data_LiFeSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.08
_cell_length_c   5.01
_cell_angle_alpha   98.37
_cell_angle_beta   90.0
_cell_angle_gamma   109.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeSi2
_chemical_formula_sum   'Li1 Fe1 Si2'
_cell_volume   51.83
_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  0.0  0.55  0.53  1.0
  Si  Si2  1  0.0  0.35  0.54  1.0
  Si  Si3  1  0.0  0.74  0.52  1.0

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