data_CuRePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93
_cell_length_b   8.93
_cell_length_c   8.93
_cell_angle_alpha   21.27
_cell_angle_beta   21.27
_cell_angle_gamma   21.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRePb2
_chemical_formula_sum   'Cu1 Re1 Pb2'
_cell_volume   81.97
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.08  1.0
  Pb  Pb1  1  0.0  0.0  0.53  1.0
  Pb  Pb2  1  0.0  0.0  0.63  1.0

data_CuRePb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   3.29
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   102.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuRePb2
_chemical_formula_sum   'Cu2 Re2 Pb4'
_cell_volume   163.93
_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
  Cu  Cu0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.92  1.0
  Pb  Pb2  2  -0.0  0.0  0.47  1.0
  Pb  Pb3  2  0.0  0.0  0.37  1.0

Cu Re Pb Pb
Cu Re Pb Pb 0 1 o o o 2 3 o o o 