data_NiSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   6.82
_cell_angle_alpha   103.31
_cell_angle_beta   103.31
_cell_angle_gamma   51.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn3
_chemical_formula_sum   'Ni1 Sn3'
_cell_volume   92.82
_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
  Sn  Sn1  1  0.97  0.0  0.3  1.0
  Sn  Sn2  1  0.71  0.0  0.38  1.0
  Sn  Sn3  1  0.23  0.0  0.21  1.0

data_NiSn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.26
_cell_length_c   6.82
_cell_angle_alpha   103.31
_cell_angle_beta   90.0
_cell_angle_gamma   115.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn3
_chemical_formula_sum   'Ni1 Sn3'
_cell_volume   92.82
_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
  Sn  Sn1  1  0.0  0.03  0.7  1.0
  Sn  Sn2  1  0.0  0.29  0.62  1.0
  Sn  Sn3  1  0.0  0.77  0.79  1.0

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