data_TiTl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   4.92
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2Se
_chemical_formula_sum   'Ti1 Tl2 Se1'
_cell_volume   95.86
_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  Ti1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.46  0.75  1.0
  Tl  Tl3  1  0.77  0.0  0.75  1.0
  Se  Se0  1  0.77  0.46  0.0  1.0

data_TiTl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.92
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2Se
_chemical_formula_sum   'Ti1 Tl2 Se1'
_cell_volume   95.86
_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  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.46  0.75  1.0
  Tl  Tl2  1  0.77  0.0  0.75  1.0
  Se  Se3  1  0.77  0.46  0.0  1.0

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