data_In3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   149.87
_cell_angle_beta   62.85
_cell_angle_gamma   126.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Sn
_chemical_formula_sum   'In3 Sn1'
_cell_volume   108.46
_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  0.68  0.76  0.0  1.0
  In  In1  1  0.0  0.76  0.92  1.0
  In  In2  1  0.0  0.0  0.87  1.0
  Sn  Sn3  1  0.68  0.0  0.95  1.0

data_In3Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.85
_cell_length_c   6.47
_cell_angle_alpha   116.87
_cell_angle_beta   105.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Sn
_chemical_formula_sum   'In3 Sn1'
_cell_volume   108.46
_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  0.13  0.13  1.0
  In  In1  1  0.08  0.76  0.08  1.0
  In  In2  1  0.76  0.83  0.83  1.0
  Sn  Sn3  1  0.32  0.05  0.37  1.0

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