data_NiSbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56
_cell_length_b   8.56
_cell_length_c   8.56
_cell_angle_alpha   21.81
_cell_angle_beta   21.81
_cell_angle_gamma   21.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSbAu2
_chemical_formula_sum   'Ni1 Sb1 Au2'
_cell_volume   75.82
_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  Ni2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.53  1.0
  Au  Au0  1  0.0  0.0  0.53  1.0
  Au  Au1  1  0.0  0.0  0.52  1.0

data_NiSbAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.61
_cell_length_b   3.24
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   102.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiSbAu2
_chemical_formula_sum   'Ni2 Sb2 Au4'
_cell_volume   151.64
_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
  Ni  Ni0  2  0.0  0.0  0.0  1.0
  Sb  Sb1  2  0.0  0.0  0.47  1.0
  Au  Au2  2  0.0  0.0  0.47  1.0
  Au  Au3  2  0.0  0.0  0.48  1.0

Ni Sb Au Au 0 0 o + - 0 0 + - o 0 0 + o - 1 3 o o o 1 2 o o o 