data_LiSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   144.91
_cell_angle_beta   139.66
_cell_angle_gamma   54.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSi2
_chemical_formula_sum   'Li1 Si2'
_cell_volume   46.92
_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
  Si  Si1  1  0.0  0.0  0.18  1.0
  Si  Si2  1  0.0  0.0  0.75  1.0

data_LiSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.47
_cell_length_c   5.03
_cell_angle_alpha   110.17
_cell_angle_beta   107.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSi2
_chemical_formula_sum   'Li1 Si2'
_cell_volume   46.92
_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
  Si  Si1  1  0.25  0.25  0.25  1.0
  Si  Si2  1  0.82  0.82  0.82  1.0

Li Si Si
Li Si Si 0 1 o o o 0 2 o o - 