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 [10.7171]
_cell_length_b [7.8627]
_cell_length_c [6.4896]
_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 [546.8506]
_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  0.2382  0.6919  0.0648  1
  Tl  Tl1  2  0.0000  0.8014  0.5724  1
  Si  Si2  2  0.0000  0.1863  0.9685  1
  Se  Se3  4  0.1849  0.3039  0.0753  1
  Se  Se4  2  0.0000  0.1847  0.6130  1
  Se  Se5  2  0.0000  0.9080  0.0811  1
]