data_CaTiPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   138.35
_cell_angle_beta   137.67
_cell_angle_gamma   60.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiPb2
_chemical_formula_sum   'Ca1 Ti1 Pb2'
_cell_volume   102.55
_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  0.91  1.0
  Ti  Ti3  1  0.18  0.0  0.26  1.0
  Pb  Pb1  1  0.18  0.0  0.01  1.0
  Pb  Pb2  1  0.0  0.0  0.71  1.0

data_CaTiPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   4.43
_cell_length_c   6.14
_cell_angle_alpha   111.16
_cell_angle_beta   110.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiPb2
_chemical_formula_sum   'Ca1 Ti1 Pb2'
_cell_volume   102.55
_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  0.91  0.91  1.0
  Ti  Ti1  1  0.0  0.26  0.08  1.0
  Pb  Pb2  1  0.0  0.01  0.83  1.0
  Pb  Pb3  1  0.0  0.71  0.71  1.0

Ca Ti Pb Pb