data_[Ti2Tl6Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [11.3798]
_cell_length_b [7.0277]
_cell_length_c [6.5804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TiTl3Se4]
_chemical_formula_sum '[Ti2 Tl6 Se8]'
_cell_volume [526.2545]
_cell_formula_units_Z [2]
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  2  0.0000  0.1837  0.9820  1.0
  Tl  Tl1  4  0.2482  0.7180  0.0619  1.0
  Tl  Tl2  2  0.0000  0.7585  0.5729  1.0
  Se  Se3  4  0.1918  0.2950  0.0817  1.0
  Se  Se4  2  0.0000  0.2015  0.6133  1.0
  Se  Se5  2  0.0000  0.8462  0.0599  1.0
]