data_PbAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   128.97
_cell_angle_beta   128.97
_cell_angle_gamma   75.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbAu3
_chemical_formula_sum   'Pb1 Au3'
_cell_volume   83.12
_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
  Pb  Pb3  1  0.0  0.0  0.13  1.0
  Au  Au0  1  0.0  0.24  0.06  1.0
  Au  Au1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.24  0.0  0.06  1.0

data_PbAu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   127.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PbAu3
_chemical_formula_sum   'Pb2 Au6'
_cell_volume   166.24
_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
  Pb  Pb0  2  0.0  0.0  0.13  1.0
  Au  Au1  4  0.38  0.38  0.82  1.0
  Au  Au2  2  0.0  0.0  0.0  1.0

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