data_RePb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   129.77
_cell_angle_beta   128.51
_cell_angle_gamma   74.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RePb2Au
_chemical_formula_sum   'Re1 Pb2 Au1'
_cell_volume   85.33
_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
  Re  Re3  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.23  0.0  0.06  1.0
  Pb  Pb2  1  0.0  0.29  0.12  1.0
  Au  Au0  1  0.0  0.0  0.18  1.0

data_RePb2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.57
_cell_length_c   5.26
_cell_angle_alpha   115.75
_cell_angle_beta   115.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RePb2Au
_chemical_formula_sum   'Re1 Pb2 Au1'
_cell_volume   85.33
_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
  Re  Re0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.17  0.94  0.17  1.0
  Pb  Pb2  1  0.88  0.17  0.17  1.0
  Au  Au3  1  0.82  0.82  0.82  1.0

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