data_CaBPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   3.81
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   119.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBPb2
_chemical_formula_sum   'Ca1 B1 Pb2'
_cell_volume   105.17
_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
  Ca  Ca1  1  0.62  0.0  0.49  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.41  0.9  0.86  1.0
  Pb  Pb3  1  0.38  0.9  0.11  1.0

data_CaBPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.55
_cell_length_c   5.69
_cell_angle_alpha   119.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBPb2
_chemical_formula_sum   'Ca1 B1 Pb2'
_cell_volume   105.17
_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
  Ca  Ca0  1  0.0  0.38  0.51  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.1  0.59  0.14  1.0
  Pb  Pb3  1  0.1  0.62  0.89  1.0

Ca B Pb Pb