data_NiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   4.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   141.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn
_chemical_formula_sum   'Ni2 Sn2'
_cell_volume   66.7
_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  0.7  0.22  0.03  1.0
  Ni  Ni1  1  0.7  0.78  0.01  1.0
  Sn  Sn2  1  0.7  0.54  0.03  1.0
  Sn  Sn3  1  0.7  0.46  0.01  1.0

data_NiSn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.4
_cell_length_b   4.05
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   109.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiSn
_chemical_formula_sum   'Ni2 Sn2'
_cell_volume   66.7
_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  0.22  0.49  0.22  1.0
  Sn  Sn1  2  0.46  0.51  0.46  1.0

Ni Ni Sn Sn