data_[Tl4In4Sn2Br12]
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 [C2/m]
_cell_length_a [8.5262]
_cell_length_b [13.0840]
_cell_length_c [8.1191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2In2SnBr6]
_chemical_formula_sum '[Tl4 In4 Sn2 Br12]'
_cell_volume [868.6011]
_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  0.1840  0.0000  1
  In  In1  4  0.0000  0.3501  0.5000  1
  Sn  Sn2  2  0.0000  0.0000  0.5000  1
  Br  Br3  8  0.2151  0.1648  0.7122  1
  Br  Br4  4  0.1962  0.0000  0.2425  1
]