data_[Na4Tl8In4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [5.0096]
_cell_length_b [18.7937]
_cell_length_c [13.4201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaTl2InBr5]
_chemical_formula_sum '[Na4 Tl8 In4 Br20]'
_cell_volume [1263.4957]
_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
[
  Na  Na0  4  0.0000  0.2135  0.0219  1.0
  Tl  Tl1  4  0.0000  0.1244  0.6816  1.0
  Tl  Tl2  4  0.0000  0.1437  0.3145  1.0
  In  In3  4  0.0000  0.4598  0.4548  1.0
  Br  Br4  4  0.0000  0.0481  0.0344  1.0
  Br  Br5  4  0.0000  0.2916  0.6642  1.0
  Br  Br6  4  0.0000  0.3167  0.3762  1.0
  Br  Br7  4  0.0000  0.3683  0.0088  1.0
  Br  Br8  4  0.0000  0.4900  0.7676  1.0
]