data_[Tl4In2Sn2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [8.2472]
_cell_length_b [8.2472]
_cell_length_c [11.5824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Tl2InSnBr6]
_chemical_formula_sum '[Tl4 In2 Sn2 Br12]'
_cell_volume [787.7821]
_cell_formula_units_Z [2]
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  0.5000  0.1765  1.0
  In  In1  2  0.0000  0.0000  0.0084  1.0
  Sn  Sn2  2  0.0000  0.0000  0.5086  1.0
  Br  Br3  8  0.2492  0.7508  0.0242  1.0
  Br  Br4  2  0.0000  0.0000  0.2636  1.0
  Br  Br5  2  0.0000  0.0000  0.7666  1.0
]