data_[Ti2Tl8Se8O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4801]
_cell_length_b [3.8777]
_cell_length_c [11.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiTl4(SeO)4]
_chemical_formula_sum '[Ti2 Tl8 Se8 O8]'
_cell_volume [521.0068]
_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  0.0000  0.0000  1
  Tl  Tl1  4  0.0271  0.5000  0.7656  1
  Tl  Tl2  4  0.2496  0.5000  0.6267  1
  Se  Se3  4  0.1109  0.0000  0.6527  1
  Se  Se4  4  0.1537  0.5000  0.0349  1
  O  O5  4  0.0648  0.0000  0.1846  1
  O  O6  4  0.1651  0.5000  0.4012  1
]