data_[Tl2I2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Amm2]
_cell_length_a [19.4921]
_cell_length_b [7.1534]
_cell_length_c [7.2983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TlIBr2]
_chemical_formula_sum '[Tl2 I2 Br4]'
_cell_volume [1017.6345]
_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  2  0.5000  0.0000  0.9339  1
  I  I1  2  0.5000  0.0000  0.3160  1
  Br  Br2  4  0.3848  0.0000  0.7670  1
]