data_NiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   3.09
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn
_chemical_formula_sum   'Ni2 Sn2'
_cell_volume   65.7
_cell_formula_units_Z   2
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  0.53  0.0  0.13  1.0
  Ni  Ni1  1  0.18  0.0  0.38  1.0
  Sn  Sn2  1  0.18  0.55  0.52  1.0
  Sn  Sn3  1  0.53  0.55  0.99  1.0

data_NiSn
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.51
_cell_length_b   3.09
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   NiSn
_chemical_formula_sum   'Ni2 Sn2'
_cell_volume   65.7
_cell_formula_units_Z   2
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
  Ni  Ni0  2  0.13  0.0  0.82  1.0
  Sn  Sn1  2  0.26  0.45  0.82  1.0

Ni Ni Sn Sn