data_[Tl2Sn2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.3325]
_cell_length_b [8.4073]
_cell_length_c [17.6585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlSnBr3]
_chemical_formula_sum '[Tl2 Sn2 Br6]'
_cell_volume [1237.0464]
_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  0.2969  0.5000  0.5493  1
  Sn  Sn1  2  0.2429  0.0000  0.4502  1
  Br  Br2  4  0.4930  0.2420  0.4500  1
  Br  Br3  2  0.2108  0.0000  0.6006  1
]