data_[Tl4H4Se8]
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 [P2/c]
_cell_length_a [6.0991]
_cell_length_b [6.1275]
_cell_length_c [11.0111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TlHSe2]
_chemical_formula_sum '[Tl4 H4 Se8]'
_cell_volume [403.0952]
_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  4  0.3294  0.2591  0.3847  1.0
  H  H1  4  0.1488  0.0244  0.1040  1.0
  Se  Se2  4  0.1525  0.2674  0.0970  1.0
  Se  Se3  4  0.4074  0.2466  0.8335  1.0
]