data_[W3Br42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  W  2.3600  1.3500  0.7667
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [12.1247]
_cell_length_b [12.1247]
_cell_length_c [13.2301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [WBr14]
_chemical_formula_sum '[W3 Br42]'
_cell_volume [1684.3567]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5000  1
  Br  Br1  18  0.0000  0.3161  0.0000  1
  Br  Br2  18  0.0735  0.5367  0.2120  1
  Br  Br3  6  0.0000  0.0000  0.3108  1
]