data_Fe2NiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2NiSn
_chemical_formula_sum   'Fe2 Ni1 Sn1'
_cell_volume   53.98
_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
  Fe  Fe0  1  0.85  0.0  0.98  1.0
  Fe  Fe1  1  0.0  0.85  0.98  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.85  0.85  0.0  1.0

data_Fe2NiSn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2NiSn
_chemical_formula_sum   'Fe4 Ni2 Sn2'
_cell_volume   107.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Fe  Fe0  4  0.42  0.42  0.98  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Sn  Sn2  2  0.35  0.5  0.0  1.0

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