data_[Tl8Ag4Sn4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4759]
_cell_length_b [19.4927]
_cell_length_c [14.2651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2AgSnBr5]
_chemical_formula_sum '[Tl8 Ag4 Sn4 Br20]'
_cell_volume [1244.5926]
_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
[
  Tl  Tl0  4  0.0000  0.0983  0.6760  1.0
  Tl  Tl1  4  0.0000  0.1277  0.3113  1.0
  Ag  Ag2  4  0.0000  0.4493  0.4469  1.0
  Sn  Sn3  4  0.0000  0.2109  0.0203  1.0
  Br  Br4  4  0.0000  0.0495  0.0527  1.0
  Br  Br5  4  0.0000  0.2814  0.6637  1.0
  Br  Br6  4  0.0000  0.3052  0.3766  1.0
  Br  Br7  4  0.0000  0.3579  0.9998  1.0
  Br  Br8  4  0.0000  0.4956  0.7767  1.0
]