data_[Tl3W1I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  W  2.3600  1.3500  0.7667
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.4321]
_cell_length_b [20.5715]
_cell_length_c [5.6637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tl3WI3]
_chemical_formula_sum '[Tl3 W1 I3]'
_cell_volume [632.8935]
_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  2  0.5000  0.3947  0.7795  1
  Tl  Tl1  1  0.0000  0.5000  0.9395  1
  W  W2  1  0.0000  0.5000  0.4561  1
  I  I3  2  0.0000  0.3646  0.3849  1
  I  I4  1  0.5000  0.5000  0.3064  1
]