data_[Tl8Cu4Sn4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  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 [4.3208]
_cell_length_b [19.3474]
_cell_length_c [14.2508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2CuSnBr5]
_chemical_formula_sum '[Tl8 Cu4 Sn4 Br20]'
_cell_volume [1191.2994]
_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  0.1035  0.6828  1.0
  Tl  Tl1  4  0.0000  0.1239  0.3355  1.0
  Cu  Cu2  4  0.0000  0.4429  0.4281  1.0
  Sn  Sn3  4  0.0000  0.1945  0.0285  1.0
  Br  Br4  4  0.0000  0.0320  0.0102  1.0
  Br  Br5  4  0.0000  0.2946  0.6733  1.0
  Br  Br6  4  0.0000  0.3154  0.3778  1.0
  Br  Br7  4  0.0000  0.3429  0.0122  1.0
  Br  Br8  4  0.0000  0.4962  0.7756  1.0
]