data_[Tl8Ag8Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [20.1377]
_cell_length_b [8.0530]
_cell_length_c [7.6284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Tl2Ag2Br5]
_chemical_formula_sum '[Tl8 Ag8 Br20]'
_cell_volume [1237.0948]
_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  0.1050  0.5407  0.0062  1.0
  Ag  Ag1  4  0.0000  0.0000  0.9781  1.0
  Ag  Ag2  4  0.2500  0.0923  0.0570  1.0
  Br  Br3  8  0.0155  0.2415  0.2348  1.0
  Br  Br4  8  0.1361  0.5547  0.4531  1.0
  Br  Br5  4  0.2500  0.0990  0.4126  1.0
]