data_[Tl6Si2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.7343]
_cell_length_b [7.8933]
_cell_length_c [6.5037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3SiSe4]
_chemical_formula_sum '[Tl6 Si2 Se8]'
_cell_volume [551.0548]
_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
[
  Tl  Tl0  4  0.2381  0.6915  0.0647  1.0
  Tl  Tl1  2  0.0000  0.8019  0.5725  1.0
  Si  Si2  2  0.0000  0.1861  0.9683  1.0
  Se  Se3  4  0.1841  0.3037  0.0750  1.0
  Se  Se4  2  0.0000  0.1849  0.6141  1.0
  Se  Se5  2  0.0000  0.9090  0.0810  1.0
]