data_Ti2SiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   136.5
_cell_angle_beta   136.5
_cell_angle_gamma   63.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiPb
_chemical_formula_sum   'Ti2 Si1 Pb1'
_cell_volume   71.65
_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  Ti2  1  0.98  0.0  0.28  1.0
  Ti  Ti3  1  0.0  0.0  0.56  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.0  0.98  0.28  1.0

data_Ti2SiPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   121.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2SiPb
_chemical_formula_sum   'Ti4 Si2 Pb2'
_cell_volume   143.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.56  1.0
  Ti  Ti1  2  0.01  0.0  0.3  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  Pb  Pb3  2  0.01  0.0  0.3  1.0

Ti Ti Si Pb