data_[Ba4Tl8Ag4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [Cmc2_1]
_cell_length_a [4.7145]
_cell_length_b [19.6652]
_cell_length_c [14.4542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaTl2AgBr5]
_chemical_formula_sum '[Ba4 Tl8 Ag4 Br20]'
_cell_volume [1340.0641]
_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
[
  Ba  Ba0  4  0.0000  0.1978  0.0366  1.0
  Tl  Tl1  4  0.0000  0.0960  0.6726  1.0
  Tl  Tl2  4  0.0000  0.1206  0.3435  1.0
  Ag  Ag3  4  0.0000  0.4485  0.4200  1.0
  Br  Br4  4  0.0000  0.0314  0.0139  1.0
  Br  Br5  4  0.0000  0.2891  0.6879  1.0
  Br  Br6  4  0.0000  0.3084  0.3818  1.0
  Br  Br7  4  0.0000  0.3604  0.0119  1.0
  Br  Br8  4  0.0000  0.4893  0.7558  1.0
]