data_[Tl12Ge8Te16]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1867]
_cell_length_b [11.9171]
_cell_length_c [7.1465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl3(GeTe2)2]
_chemical_formula_sum '[Tl12 Ge8 Te16]'
_cell_volume [1289.7916]
_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  8  0.1148  0.1260  0.4601  1.0
  Tl  Tl1  4  0.0000  0.3896  0.7500  1.0
  Ge  Ge2  8  0.2022  0.3745  0.0738  1.0
  Te  Te3  8  0.1176  0.1585  0.9496  1.0
  Te  Te4  8  0.1622  0.4056  0.4425  1.0
]