data_[Tl1Cd2Bi1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  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 [6.9198]
_cell_length_b [6.9324]
_cell_length_c [9.5285]
_cell_angle_alpha [81.0251]
_cell_angle_beta [80.7411]
_cell_angle_gamma [81.0619]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlCd2BiBr8]
_chemical_formula_sum '[Tl1 Cd2 Bi1 Br8]'
_cell_volume [441.6155]
_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
  Cd  Cd1  2  0.4405  0.4442  0.7219  1.0
  Bi  Bi2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.1866  0.7461  0.2265  1.0
  Br  Br4  2  0.2634  0.8213  0.7715  1.0
  Br  Br5  2  0.2723  0.2834  0.9819  1.0
  Br  Br6  2  0.3180  0.3297  0.5018  1.0
]