data_[Tl12B4Cl24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  B  2.0400  0.8500  0.4100
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.0360]
_cell_length_b [15.3134]
_cell_length_c [7.7260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3BCl6]
_chemical_formula_sum '[Tl12 B4 Cl24]'
_cell_volume [1424.0092]
_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  0.2004  0.0958  0.0305  1.0
  Tl  Tl1  4  0.0000  0.4009  0.0477  1.0
  B  B2  4  0.0000  0.1851  0.4700  1.0
  Cl  Cl3  8  0.1269  0.2387  0.3793  1.0
  Cl  Cl4  8  0.1598  0.4941  0.7834  1.0
  Cl  Cl5  4  0.0000  0.0671  0.4011  1.0
  Cl  Cl6  4  0.0000  0.1932  0.7095  1.0
]