data_NiSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   146.77
_cell_angle_beta   74.67
_cell_angle_gamma   115.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn3
_chemical_formula_sum   'Ni1 Sn3'
_cell_volume   88.6
_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  0.47  1.0
  Sn  Sn1  1  0.62  0.0  0.48  1.0
  Sn  Sn2  1  0.62  0.64  0.03  1.0
  Sn  Sn3  1  0.0  0.86  0.06  1.0

data_NiSn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   64.66
_cell_angle_beta   73.38
_cell_angle_gamma   73.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn3
_chemical_formula_sum   'Ni1 Sn3'
_cell_volume   88.6
_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  0.53  0.0  0.47  1.0
  Sn  Sn1  1  0.52  0.62  0.48  1.0
  Sn  Sn2  1  0.94  0.0  0.2  1.0
  Sn  Sn3  1  0.97  0.62  0.39  1.0

Ni Sn Sn Sn