data_CaPtPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   146.51
_cell_angle_beta   130.2
_cell_angle_gamma   61.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPtPb2
_chemical_formula_sum   'Ca1 Pt1 Pb2'
_cell_volume   106.42
_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  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.0  0.45  1.0
  Pb  Pb1  1  0.0  0.67  0.23  1.0
  Pb  Pb2  1  0.83  0.0  0.23  1.0

data_CaPtPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.34
_cell_length_c   6.34
_cell_angle_alpha   114.9
_cell_angle_beta   106.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPtPb2
_chemical_formula_sum   'Ca1 Pt1 Pb2'
_cell_volume   106.42
_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  0.0  0.0  1.0
  Pt  Pt1  1  0.55  0.55  0.55  1.0
  Pb  Pb2  1  0.6  0.77  0.6  1.0
  Pb  Pb3  1  0.77  0.44  0.44  1.0

Ca Pt Pb Pb