data_Ti5TlSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.57
_cell_length_b   9.57
_cell_length_c   9.22
_cell_angle_alpha   104.09
_cell_angle_beta   104.09
_cell_angle_gamma   21.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5TlSe8
_chemical_formula_sum   'Ti5 Tl1 Se8'
_cell_volume   298.76
_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  Ti8  1  0.0  0.0  0.0  1.0
  Ti  Ti9  1  0.53  0.0  0.02  1.0
  Ti  Ti10  1  0.98  0.0  0.8  1.0
  Ti  Ti11  1  0.53  0.0  0.13  1.0
  Ti  Ti12  1  0.98  0.0  0.91  1.0
  Tl  Tl13  1  0.26  0.0  0.47  1.0
  Se  Se0  1  0.15  0.0  0.33  1.0
  Se  Se1  1  0.78  0.0  0.62  1.0
  Se  Se2  1  0.64  0.0  0.47  1.0
  Se  Se3  1  0.33  0.0  0.49  1.0
  Se  Se4  1  0.18  0.0  0.44  1.0
  Se  Se5  1  0.87  0.0  0.46  1.0
  Se  Se6  1  0.74  0.0  0.31  1.0
  Se  Se7  1  0.37  0.0  0.6  1.0

data_Ti5TlSe8
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   9.22
_cell_length_c   9.57
_cell_angle_alpha   104.09
_cell_angle_beta   100.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5TlSe8
_chemical_formula_sum   'Ti5 Tl1 Se8'
_cell_volume   298.76
_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
  Ti  Ti1  1  0.0  0.02  0.53  1.0
  Ti  Ti2  1  0.0  0.13  0.53  1.0
  Ti  Ti3  1  0.0  0.8  0.98  1.0
  Ti  Ti4  1  0.0  0.91  0.98  1.0
  Tl  Tl5  1  0.0  0.47  0.26  1.0
  Se  Se6  1  0.0  0.31  0.74  1.0
  Se  Se7  1  0.0  0.33  0.15  1.0
  Se  Se8  1  0.0  0.44  0.18  1.0
  Se  Se9  1  0.0  0.46  0.87  1.0
  Se  Se10  1  0.0  0.47  0.64  1.0
  Se  Se11  1  0.0  0.49  0.33  1.0
  Se  Se12  1  0.0  0.6  0.37  1.0
  Se  Se13  1  0.0  0.62  0.78  1.0

Ti Ti Ti Ti Ti Tl Se Se Se Se Se Se Se Se