data_[Tl12H8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7456]
_cell_length_b [11.3880]
_cell_length_c [5.9399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl3(HSe2)2]
_chemical_formula_sum '[Tl12 H8 Se16]'
_cell_volume [921.5507]
_cell_formula_units_Z [4]
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
[
  Tl  Tl0  8  0.1172  0.1144  0.5231  1.0
  Tl  Tl1  4  0.0000  0.3894  0.7500  1.0
  H  H2  8  0.1525  0.3318  0.2257  1.0
  Se  Se3  8  0.0993  0.1450  0.0147  1.0
  Se  Se4  8  0.1675  0.4033  0.4390  1.0
]