data_[Mn4Tl4I8Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4cm]
_cell_length_a [7.6973]
_cell_length_b [7.6973]
_cell_length_c [12.2263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [108]
_chemical_formula_structural [MnTlI2Br]
_chemical_formula_sum '[Mn4 Tl4 I8 Br4]'
_cell_volume [724.3966]
_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
[
  Mn  Mn0  4  0.0000  0.0000  0.0373  1
  Tl  Tl1  4  0.0000  0.5000  0.2460  1
  I  I2  8  0.1874  0.3126  0.9884  1
  Br  Br3  4  0.0000  0.0000  0.2402  1
]