data_ZnPb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.5
_cell_length_b   8.5
_cell_length_c   8.5
_cell_angle_alpha   25.96
_cell_angle_beta   25.96
_cell_angle_gamma   25.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPb2Au
_chemical_formula_sum   'Zn1 Pb2 Au1'
_cell_volume   103.68
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.53  1.0
  Pb  Pb2  1  0.0  0.0  0.1  1.0
  Au  Au0  1  0.0  0.0  0.32  1.0

data_ZnPb2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.61
_cell_length_b   3.82
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   105.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnPb2Au
_chemical_formula_sum   'Zn2 Pb4 Au2'
_cell_volume   207.37
_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
  Zn  Zn0  2  0.0  0.0  0.0  1.0
  Pb  Pb1  2  0.0  0.0  0.47  1.0
  Pb  Pb2  2  0.0  0.0  0.9  1.0
  Au  Au3  2  0.0  0.0  0.68  1.0

Zn Pb Pb Au
Zn Pb Pb Au 0 2 o o o 1 3 o o o 2 3 o o o 