data_TiPb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   9.05
_cell_angle_alpha   107.74
_cell_angle_beta   107.74
_cell_angle_gamma   32.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPb5
_chemical_formula_sum   'Ti1 Pb5'
_cell_volume   173.86
_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  Ti5  1  0.97  0.0  0.96  1.0
  Pb  Pb0  1  0.39  0.0  0.04  1.0
  Pb  Pb1  1  0.91  0.0  0.05  1.0
  Pb  Pb2  1  0.84  0.0  0.13  1.0
  Pb  Pb3  1  0.78  0.0  0.77  1.0
  Pb  Pb4  1  0.71  0.0  0.35  1.0

data_TiPb5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   6.18
_cell_length_c   9.05
_cell_angle_alpha   107.74
_cell_angle_beta   90.0
_cell_angle_gamma   106.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPb5
_chemical_formula_sum   'Ti1 Pb5'
_cell_volume   173.86
_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  0.03  0.04  1.0
  Pb  Pb1  1  0.0  0.09  0.95  1.0
  Pb  Pb2  1  0.0  0.16  0.87  1.0
  Pb  Pb3  1  0.0  0.22  0.23  1.0
  Pb  Pb4  1  0.0  0.29  0.65  1.0
  Pb  Pb5  1  0.0  0.61  0.96  1.0

Ti Pb Pb Pb Pb Pb
Ti Pb Pb Pb Pb Pb 0 2 o o + 0 1 + o + 0 4 o o o 1 2 - o o 1 3 o o o 1 5 o o o 2 3 o o o 3 5 o o o 