data_InSi2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   3.34
_cell_angle_alpha   92.99
_cell_angle_beta   92.99
_cell_angle_gamma   97.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSi2Sn
_chemical_formula_sum   'In1 Si2 Sn1'
_cell_volume   85.67
_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
  In  In0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.55  0.09  0.67  1.0
  Si  Si2  1  0.55  0.91  0.67  1.0
  Sn  Sn3  1  0.37  0.0  0.0  1.0

data_InSi2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   97.2
_cell_angle_beta   92.99
_cell_angle_gamma   92.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSi2Sn
_chemical_formula_sum   'In1 Si2 Sn1'
_cell_volume   85.67
_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
  In  In0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.67  0.55  0.09  1.0
  Si  Si2  1  0.67  0.55  0.91  1.0
  Sn  Sn3  1  0.0  0.37  0.0  1.0

In Si Si Sn
In Si Si Sn 0 3 o o o 1 2 o - o 1 3 o o + 2 3 o + + 