data_CaTi2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.47
_cell_angle_alpha   102.63
_cell_angle_beta   102.63
_cell_angle_gamma   32.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Pb
_chemical_formula_sum   'Ca1 Ti2 Pb1'
_cell_volume   93.32
_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
  Ti  Ti2  1  0.12  0.0  0.58  1.0
  Ti  Ti3  1  0.64  0.0  0.75  1.0
  Pb  Pb1  1  0.88  0.0  0.66  1.0

data_CaTi2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.47
_cell_length_c   5.73
_cell_angle_alpha   102.63
_cell_angle_beta   106.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Pb
_chemical_formula_sum   'Ca1 Ti2 Pb1'
_cell_volume   93.32
_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
  Ti  Ti1  1  0.0  0.58  0.12  1.0
  Ti  Ti2  1  0.0  0.75  0.64  1.0
  Pb  Pb3  1  0.0  0.66  0.88  1.0

Ca Ti Ti Pb