data_TiSbPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   3.62
_cell_angle_alpha   104.85
_cell_angle_beta   104.85
_cell_angle_gamma   121.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSbPb2
_chemical_formula_sum   'Ti1 Sb1 Pb2'
_cell_volume   104.94
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.1  0.0  0.0  1.0
  Pb  Pb0  1  0.6  0.75  0.54  1.0
  Pb  Pb1  1  0.6  0.25  0.54  1.0

data_TiSbPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.3
_cell_length_c   6.3
_cell_angle_alpha   113.52
_cell_angle_beta   104.85
_cell_angle_gamma   94.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSbPb2
_chemical_formula_sum   'Ti1 Sb1 Pb2'
_cell_volume   104.94
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.1  1.0
  Pb  Pb2  1  0.29  0.75  0.35  1.0
  Pb  Pb3  1  0.8  0.25  0.86  1.0

Ti Sb Pb Pb
Ti Sb Pb Pb 0 1 o o o 0 2 - - - 0 3 o o o 1 3 o o o 2 3 o o o 2 3 o + o 