data_LiSn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   3.76
_cell_angle_alpha   91.44
_cell_angle_beta   91.44
_cell_angle_gamma   89.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSn2Ir
_chemical_formula_sum   'Li1 Sn2 Ir1'
_cell_volume   73.17
_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
  Sn  Sn2  1  0.5  0.56  0.88  1.0
  Sn  Sn3  1  0.5  0.44  0.88  1.0
  Ir  Ir0  1  0.12  0.0  0.0  1.0

data_LiSn2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.76
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   90.0
_cell_angle_beta   91.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiSn2Ir
_chemical_formula_sum   'Li1 Sn2 Ir1'
_cell_volume   73.2
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sn  Sn1  2  0.88  0.44  0.5  1.0
  Ir  Ir2  1  0.0  0.0  0.12  1.0

Li Sn Sn Ir
Li Sn Sn Ir 0 3 o o o 1 2 o o o 