data_Ni3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   130.1
_cell_angle_beta   130.1
_cell_angle_gamma   73.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Sn
_chemical_formula_sum   'Ni3 Sn1'
_cell_volume   52.11
_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  0.9  0.81  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.9  0.0  0.81  1.0
  Sn  Sn3  1  0.0  0.0  0.61  1.0

data_Ni3Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   126.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni3Sn
_chemical_formula_sum   'Ni6 Sn2'
_cell_volume   104.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.14  0.05  0.09  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Sn  Sn2  2  0.39  0.0  0.39  1.0

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