data_NbSn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSn2Au
_chemical_formula_sum   'Nb1 Sn2 Au1'
_cell_volume   83.03
_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
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.78  0.84  0.59  1.0
  Sn  Sn3  1  0.78  0.16  0.59  1.0
  Au  Au0  1  0.56  0.0  0.0  1.0

data_NbSn2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.17
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbSn2Au
_chemical_formula_sum   'Nb1 Sn2 Au1'
_cell_volume   83.06
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  2  0.59  0.16  0.78  1.0
  Au  Au2  1  0.0  0.0  0.56  1.0

Nb Sn Sn Au
Nb Sn Sn Au 0 1 - - - 0 1 - - o 0 2 - o - 0 2 - o o 0 3 - o o 1 3 o + + 1 3 o + o 1 2 o + o 2 3 o o + 2 3 o o o 