data_[Tl4Ge6Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1871]
_cell_length_b [8.3399]
_cell_length_c [7.2883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Ge3Br8]
_chemical_formula_sum '[Tl4 Ge6 Br16]'
_cell_volume [935.5490]
_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  0.2391  0.5000  0.6707  1.0
  Ge  Ge1  4  0.0000  0.2606  0.0000  1.0
  Ge  Ge2  2  0.0000  0.0000  0.5000  1.0
  Br  Br3  8  0.1028  0.2374  0.3948  1.0
  Br  Br4  4  0.1060  0.0000  0.8927  1.0
  Br  Br5  4  0.1068  0.5000  0.9484  1.0
]