data_[Tl4Fe4Br16]
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 [Pnna]
_cell_length_a [7.8185]
_cell_length_b [10.3815]
_cell_length_c [10.3558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [TlFeBr4]
_chemical_formula_sum '[Tl4 Fe4 Br16]'
_cell_volume [840.5581]
_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  0.1697  0.2500  0.2500  1
  Fe  Fe1  4  0.2500  0.0000  0.8175  1
  Br  Br2  8  0.0125  0.0447  0.6843  1
  Br  Br3  8  0.1696  0.6770  0.5547  1
]