data_[Tl8Ge8S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0450]
_cell_length_b [6.7257]
_cell_length_c [14.3078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlGeS2]
_chemical_formula_sum '[Tl8 Ge8 S16]'
_cell_volume [870.4080]
_cell_formula_units_Z [8]
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  0.0177  0.2500  0.3667  1
  Tl  Tl1  4  0.1450  0.7500  0.1811  1
  Ge  Ge2  4  0.0866  0.7500  0.9586  1
  Ge  Ge3  4  0.2455  0.7500  0.4300  1
  S  S4  8  0.1521  0.5044  0.8466  1
  S  S5  4  0.0055  0.7500  0.4179  1
  S  S6  4  0.1724  0.2500  0.0782  1
]