data_Ca5CuPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.74
_cell_length_b   9.74
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5CuPb3
_chemical_formula_sum   'Ca10 Cu2 Pb6'
_cell_volume   568.57
_cell_formula_units_Z   2
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  0.76  0.15  0.73  1.0
  Ca  Ca1  1  0.0  0.63  0.46  1.0
  Ca  Ca2  1  0.37  0.29  0.19  1.0
  Ca  Ca3  1  0.63  0.29  0.73  1.0
  Ca  Ca4  1  0.87  0.81  0.0  1.0
  Ca  Ca5  1  0.24  0.15  0.19  1.0
  Ca  Ca6  1  0.48  0.0  0.73  1.0
  Ca  Ca7  1  0.87  0.81  0.46  1.0
  Ca  Ca8  1  0.26  0.0  0.19  1.0
  Ca  Ca9  1  0.0  0.63  0.0  1.0
  Cu  Cu10  1  0.0  0.0  0.46  1.0
  Cu  Cu11  1  0.0  0.0  0.0  1.0
  Pb  Pb12  1  0.97  0.41  0.73  1.0
  Pb  Pb13  1  0.03  0.41  0.19  1.0
  Pb  Pb14  1  0.81  0.0  0.73  1.0
  Pb  Pb15  1  0.1  0.03  0.73  1.0
  Pb  Pb16  1  0.93  0.0  0.19  1.0
  Pb  Pb17  1  0.9  0.03  0.19  1.0

data_Ca5CuPb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.92
_cell_length_b   9.74
_cell_length_c   9.74
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5CuPb3
_chemical_formula_sum   'Ca10 Cu2 Pb6'
_cell_volume   568.57
_cell_formula_units_Z   2
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  -0.0  0.63  1.0
  Ca  Ca1  1  0.0  0.87  0.81  1.0
  Ca  Ca2  1  0.19  0.24  0.15  1.0
  Ca  Ca3  1  0.19  0.26  0.0  1.0
  Ca  Ca4  1  0.19  0.37  0.29  1.0
  Ca  Ca5  1  0.46  -0.0  0.63  1.0
  Ca  Ca6  1  0.46  0.87  0.81  1.0
  Ca  Ca7  1  0.73  0.48  0.0  1.0
  Ca  Ca8  1  0.73  0.63  0.29  1.0
  Ca  Ca9  1  0.73  0.76  0.15  1.0
  Cu  Cu10  1  0.0  0.0  0.0  1.0
  Cu  Cu11  1  0.46  0.0  0.0  1.0
  Pb  Pb12  1  0.19  0.03  0.41  1.0
  Pb  Pb13  1  0.19  0.9  0.03  1.0
  Pb  Pb14  1  0.19  0.93  0.0  1.0
  Pb  Pb15  1  0.73  0.1  0.03  1.0
  Pb  Pb16  1  0.73  0.81  0.0  1.0
  Pb  Pb17  1  0.73  0.97  0.41  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Cu Cu Pb Pb Pb Pb Pb Pb