data_[Tl12Pd4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [14.8766]
_cell_length_b [12.4713]
_cell_length_c [7.7744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3PdBr6]
_chemical_formula_sum '[Tl12 Pd4 Br24]'
_cell_volume [1442.3923]
_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  0.2046  0.1122  0.5452  1
  Tl  Tl1  4  0.0000  0.4387  0.4427  1
  Pd  Pd2  4  0.0000  0.1602  0.0030  1
  Br  Br3  8  0.1415  0.4563  0.7277  1
  Br  Br4  8  0.1668  0.1572  0.9992  1
  Br  Br5  4  0.0000  0.0795  0.7176  1
  Br  Br6  4  0.0000  0.2185  0.3071  1
]