data_TiPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   37.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPbSe2
_chemical_formula_sum   'Ti1 Pb1 Se2'
_cell_volume   102.42
_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  0.09  1.0
  Pb  Pb0  1  0.46  0.0  0.97  1.0
  Se  Se1  1  0.0  0.0  0.85  1.0
  Se  Se2  1  0.46  0.0  0.28  1.0

data_TiPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   4.92
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   108.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPbSe2
_chemical_formula_sum   'Ti1 Pb1 Se2'
_cell_volume   102.42
_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  0.91  0.0  0.91  1.0
  Pb  Pb1  1  0.03  0.46  0.03  1.0
  Se  Se2  1  0.15  0.0  0.15  1.0
  Se  Se3  1  0.72  0.46  0.72  1.0

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