data_[Tl4Ge8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [6.3066]
_cell_length_b [11.6608]
_cell_length_c [11.7021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Tl(GeSe2)2]
_chemical_formula_sum '[Tl4 Ge8 Se16]'
_cell_volume [860.5718]
_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  0.0000  0.5000  0.2500  1.0
  Ge  Ge1  8  0.0007  0.2467  0.0000  1.0
  Se  Se2  8  0.2438  0.4145  0.0000  1.0
  Se  Se3  8  0.2500  0.2500  0.3374  1.0
]