data_Si2NiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   4.08
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   105.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2NiSn
_chemical_formula_sum   'Si2 Ni1 Sn1'
_cell_volume   67.34
_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
  Si  Si1  1  0.84  0.04  0.79  1.0
  Si  Si2  1  0.72  0.04  0.6  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.28  0.0  0.2  1.0

data_Si2NiSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   4.08
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   105.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2NiSn
_chemical_formula_sum   'Si2 Ni1 Sn1'
_cell_volume   67.34
_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
  Si  Si0  1  0.72  0.04  0.6  1.0
  Si  Si1  1  0.84  0.04  0.79  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.28  0.0  0.2  1.0

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