data_[Tl4Bi4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3727]
_cell_length_b [19.4171]
_cell_length_c [7.8206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlBiI4]
_chemical_formula_sum '[Tl4 Bi4 I16]'
_cell_volume [1234.6631]
_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  0.3100  0.2500  1.0
  Bi  Bi1  4  0.0000  0.0656  0.2500  1.0
  I  I2  8  0.2195  0.0532  0.7064  1.0
  I  I3  8  0.2273  0.1729  0.2303  1.0
]