data_[Tl4Fe8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.2916]
_cell_length_b [14.2440]
_cell_length_c [6.8803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl(FeBr3)2]
_chemical_formula_sum '[Tl4 Fe8 Br24]'
_cell_volume [1380.8609]
_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  4  0.0000  0.1284  0.7500  1.0
  Fe  Fe1  8  0.2028  0.4253  0.7613  1.0
  Br  Br2  8  0.1276  0.2970  0.5896  1.0
  Br  Br3  8  0.1286  0.0796  0.1947  1.0
  Br  Br4  8  0.1482  0.4292  0.0864  1.0
]