data_LiIn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   4.29
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIn2Si
_chemical_formula_sum   'Li1 In2 Si1'
_cell_volume   84.99
_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  Li2  1  0.0  0.0  0.05  1.0
  In  In0  1  0.0  0.0  0.85  1.0
  In  In1  1  0.65  0.14  0.61  1.0
  Si  Si3  1  0.65  0.14  0.47  1.0

data_LiIn2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.29
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIn2Si
_chemical_formula_sum   'Li1 In2 Si1'
_cell_volume   84.99
_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  0.05  1.0
  In  In1  1  0.0  0.0  0.85  1.0
  In  In2  1  0.65  0.14  0.61  1.0
  Si  Si3  1  0.65  0.14  0.47  1.0

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