data_CuBPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   3.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBPb2
_chemical_formula_sum   'Cu1 B1 Pb2'
_cell_volume   81.67
_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  Cu1  1  0.47  0.47  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.47  0.0  0.67  1.0
  Pb  Pb3  1  0.0  0.47  0.67  1.0

data_CuBPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   3.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuBPb2
_chemical_formula_sum   'Cu2 B2 Pb4'
_cell_volume   163.33
_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  0.47  0.0  0.0  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Pb  Pb2  4  0.24  0.24  0.67  1.0

Cu B Pb Pb
Cu B Pb Pb 0 1 o o o 0 3 o o - 0 3 o o o 0 3 + o - 0 2 o o - 0 2 o o o 0 2 o + - 0 0 o o + 1 2 - o - 1 2 o o - 1 2 o o o 1 3 o - - 1 3 o o - 1 3 o o o 1 1 o o + 2 3 o o o 2 2 o o + 3 3 o o + 