data_[K8Tl4In4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.1335]
_cell_length_b [19.7262]
_cell_length_c [13.3786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2TlInBr5]
_chemical_formula_sum '[K8 Tl4 In4 Br20]'
_cell_volume [1354.7732]
_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
[
  K  K0  4  0.0000  0.1158  0.6894  1.0
  K  K1  4  0.0000  0.1439  0.3194  1.0
  Tl  Tl2  4  0.0000  0.2141  0.0264  1.0
  In  In3  4  0.0000  0.4688  0.4509  1.0
  Br  Br4  4  0.0000  0.0343  0.0229  1.0
  Br  Br5  4  0.0000  0.2844  0.6843  1.0
  Br  Br6  4  0.0000  0.3343  0.3649  1.0
  Br  Br7  4  0.0000  0.3748  0.0052  1.0
  Br  Br8  4  0.0000  0.4847  0.7606  1.0
]