data_TiPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   5.45
_cell_angle_alpha   114.93
_cell_angle_beta   114.93
_cell_angle_gamma   32.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPbSe2
_chemical_formula_sum   'Ti1 Pb1 Se2'
_cell_volume   104.86
_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  Ti3  1  0.9  0.0  0.46  1.0
  Pb  Pb0  1  0.19  0.0  0.3  1.0
  Se  Se1  1  0.44  0.0  0.44  1.0
  Se  Se2  1  0.63  0.0  0.04  1.0

data_TiPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   5.45
_cell_length_c   6.29
_cell_angle_alpha   114.93
_cell_angle_beta   106.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPbSe2
_chemical_formula_sum   'Ti1 Pb1 Se2'
_cell_volume   104.86
_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  0.46  0.9  1.0
  Pb  Pb1  1  0.0  0.3  0.19  1.0
  Se  Se2  1  0.0  0.04  0.63  1.0
  Se  Se3  1  0.0  0.44  0.44  1.0

Ti Pb Se Se
Ti Pb Se Se 0 3 o o o 0 1 + o o 1 2 o o o 