data_[Ti10Tl2Se16]
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 [C2/m]
_cell_length_a [18.9025]
_cell_length_b [3.5740]
_cell_length_c [9.2449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti5TlSe8]
_chemical_formula_sum '[Ti10 Tl2 Se16]'
_cell_volume [604.5639]
_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  4  0.1524  0.0000  0.4984  1.0
  Ti  Ti1  4  0.2091  0.0000  0.8489  1.0
  Ti  Ti2  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  4  0.0733  0.0000  0.6779  1.0
  Se  Se5  4  0.0857  0.5000  0.3191  1.0
  Se  Se6  4  0.1606  0.5000  0.9987  1.0
  Se  Se7  4  0.2423  0.5000  0.6617  1.0
]