data_[Tl4Fe4Br12]
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 [Pnma]
_cell_length_a [9.4285]
_cell_length_b [3.9848]
_cell_length_c [15.3829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlFeBr3]
_chemical_formula_sum '[Tl4 Fe4 Br12]'
_cell_volume [577.9434]
_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  0.0572  0.7500  0.6725  1.0
  Fe  Fe1  4  0.1569  0.2500  0.9464  1.0
  Br  Br2  4  0.0215  0.2500  0.0981  1.0
  Br  Br3  4  0.1803  0.2500  0.5022  1.0
  Br  Br4  4  0.2277  0.7500  0.2969  1.0
]