data_BaCuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   6.64
_cell_angle_alpha   110.36
_cell_angle_beta   110.36
_cell_angle_gamma   51.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuPb2
_chemical_formula_sum   'Ba1 Cu1 Pb2'
_cell_volume   127.86
_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
  Ba  Ba0  1  0.07  0.0  0.97  1.0
  Cu  Cu1  1  0.5  0.0  0.43  1.0
  Pb  Pb2  1  0.17  0.0  0.64  1.0
  Pb  Pb3  1  0.33  0.0  0.15  1.0

data_BaCuPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   5.16
_cell_length_c   6.64
_cell_angle_alpha   110.36
_cell_angle_beta   90.0
_cell_angle_gamma   115.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuPb2
_chemical_formula_sum   'Ba1 Cu1 Pb2'
_cell_volume   127.86
_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
  Ba  Ba0  1  0.0  0.93  0.03  1.0
  Cu  Cu1  1  0.0  0.5  0.57  1.0
  Pb  Pb2  1  0.0  0.67  0.85  1.0
  Pb  Pb3  1  0.0  0.83  0.36  1.0

Ba Cu Pb Pb
Ba Cu Pb Pb 0 3 o o + 0 2 o o o 1 3 o o o 1 2 o o o 