data_Na2NiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.53
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   92.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiSn
_chemical_formula_sum   'Na2 Ni1 Sn1'
_cell_volume   92.72
_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
  Na  Na0  1  0.94  0.0  0.59  1.0
  Na  Na1  1  0.64  0.77  0.36  1.0
  Ni  Ni2  1  0.03  0.0  0.45  1.0
  Sn  Sn3  1  0.34  0.77  0.42  1.0

data_Na2NiSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.53
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   92.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiSn
_chemical_formula_sum   'Na2 Ni1 Sn1'
_cell_volume   92.72
_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
  Na  Na0  1  0.64  0.77  0.36  1.0
  Na  Na1  1  0.94  0.0  0.59  1.0
  Ni  Ni2  1  0.03  0.0  0.45  1.0
  Sn  Sn3  1  0.34  0.77  0.42  1.0

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