data_[Tl8Au4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4250]
_cell_length_b [10.8520]
_cell_length_c [9.1929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2AuBr5]
_chemical_formula_sum '[Tl8 Au4 Br20]'
_cell_volume [1233.3493]
_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  0.0481  0.0992  0.7563  1
  Tl  Tl1  4  0.3494  0.0561  0.4888  1
  Au  Au2  4  0.2412  0.5366  0.5641  1
  Br  Br3  4  0.0925  0.6641  0.4584  1
  Br  Br4  4  0.1340  0.1084  0.4066  1
  Br  Br5  4  0.3124  0.0366  0.7698  1
  Br  Br6  4  0.3814  0.0923  0.1884  1
  Br  Br7  4  0.4448  0.6763  0.9682  1
]