data_[Tl1Sn2Bi1Br8]
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
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9438]
_cell_length_b [7.3114]
_cell_length_c [9.2183]
_cell_angle_alpha [87.4468]
_cell_angle_beta [88.3373]
_cell_angle_gamma [88.6753]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlSn2BiBr8]
_chemical_formula_sum '[Tl1 Sn2 Bi1 Br8]'
_cell_volume [467.2351]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Sn  Sn1  2  0.4907  0.4893  0.7487  1.0
  Bi  Bi2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.2396  0.8295  0.7795  1.0
  Br  Br4  2  0.2401  0.3239  0.9797  1.0
  Br  Br5  2  0.2538  0.8470  0.2212  1.0
  Br  Br6  2  0.2778  0.3621  0.5262  1.0
]