data_[Tl8Co12Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Co  1.8800  1.3500  0.7683
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9107]
_cell_length_b [17.6838]
_cell_length_c [9.9794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2(CoBr3)3]
_chemical_formula_sum '[Tl8 Co12 Br36]'
_cell_volume [1755.4231]
_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  0.0913  0.3353  0.8044  1
  Co  Co1  8  0.1559  0.1047  0.6707  1
  Co  Co2  4  0.1457  0.0000  0.3436  1
  Br  Br3  8  0.0108  0.0947  0.7942  1
  Br  Br4  8  0.1910  0.2986  0.1561  1
  Br  Br5  8  0.2264  0.4036  0.4857  1
  Br  Br6  4  0.0000  0.1925  0.5000  1
  Br  Br7  4  0.2168  0.5000  0.1923  1
  Br  Br8  4  0.2186  0.5000  0.8030  1
]