data_Ni3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   3.92
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   104.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Sn
_chemical_formula_sum   'Ni3 Sn1'
_cell_volume   53.46
_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
  Ni  Ni0  1  0.86  0.96  0.12  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.64  0.96  0.78  1.0
  Sn  Sn3  1  0.75  0.0  0.45  1.0

data_Ni3Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   3.92
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   104.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Sn
_chemical_formula_sum   'Ni3 Sn1'
_cell_volume   53.46
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.64  0.96  0.78  1.0
  Ni  Ni2  1  0.86  0.96  0.12  1.0
  Sn  Sn3  1  0.75  0.0  0.45  1.0

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