data_[W1Br4]
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 [P31m]
_cell_length_a [7.1169]
_cell_length_b [7.1169]
_cell_length_c [18.2094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [WBr4]
_chemical_formula_sum '[W1 Br4]'
_cell_volume [798.7395]
_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  0.0000  0.0000  0.5005  1
  Br  Br1  3  0.0000  0.3166  0.4558  1
  Br  Br2  1  0.0000  0.0000  0.6321  1
]