data_PbAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbAu3
_chemical_formula_sum   'Pb2 Au6'
_cell_volume   169.14
_cell_formula_units_Z   2
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  Pb6  1  0.5  0.59  0.57  1.0
  Pb  Pb7  1  0.5  0.41  0.19  1.0
  Au  Au0  1  0.5  0.27  0.57  1.0
  Au  Au1  1  0.5  0.73  0.19  1.0
  Au  Au2  1  0.53  0.89  0.57  1.0
  Au  Au3  1  0.46  0.11  0.19  1.0
  Au  Au4  1  0.53  0.11  0.19  1.0
  Au  Au5  1  0.46  0.89  0.57  1.0

data_PbAu3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.76
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   110.88
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PbAu3
_chemical_formula_sum   'Pb2 Au6'
_cell_volume   169.14
_cell_formula_units_Z   2
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
  Pb  Pb0  2  0.19  0.0  0.59  1.0
  Au  Au1  2  0.19  0.0  0.27  1.0
  Au  Au2  2  0.19  0.04  0.89  1.0
  Au  Au3  2  0.19  0.96  0.89  1.0

Pb Pb Au Au Au Au Au Au