data_[W1I3Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  W  2.3600  1.3500  0.7667
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6549]
_cell_length_b [6.9903]
_cell_length_c [18.2249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [102.2600]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [WI3Br]
_chemical_formula_sum '[W1 I3 Br1]'
_cell_volume [828.4827]
_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
[
  W  W0  1  0.5247  0.3068  0.4979  1
  I  I1  1  0.2428  0.0540  0.5644  1
  I  I2  1  0.3478  0.5389  0.4231  1
  I  I3  1  0.7601  0.5104  0.5958  1
  Br  Br4  1  0.7196  0.1418  0.4188  1
]