data_[W2I6Br4]
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 [Pmc2_1]
_cell_length_a [18.6844]
_cell_length_b [10.4135]
_cell_length_c [7.7216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [WI3Br2]
_chemical_formula_sum '[W2 I6 Br4]'
_cell_volume [1502.4007]
_cell_formula_units_Z [2]
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  2  0.5000  0.2872  0.8645  1
  I  I1  4  0.4014  0.1497  0.0359  1
  I  I2  2  0.5000  0.1911  0.5635  1
  Br  Br3  4  0.4101  0.4597  0.8593  1
]