data_[Tl4Sn4Ge4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5530]
_cell_length_b [11.7205]
_cell_length_c [10.8171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlSnGeBr5]
_chemical_formula_sum '[Tl4 Sn4 Ge4 Br20]'
_cell_volume [1224.3626]
_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  0.4333  0.7500  1
  Sn  Sn1  4  0.2500  0.2500  0.5000  1
  Ge  Ge2  4  0.0000  0.0164  0.7500  1
  Br  Br3  8  0.0285  0.8340  0.0904  1
  Br  Br4  8  0.2130  0.4865  0.5841  1
  Br  Br5  4  0.0000  0.2857  0.2500  1
]