data_[W2Br2Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.3128]
_cell_length_b [16.5855]
_cell_length_c [18.8041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [WBrCl3]
_chemical_formula_sum '[W2 Br2 Cl6]'
_cell_volume [1033.1739]
_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  0.0000  0.0000  0.5013  1
  Br  Br1  2  0.0000  0.5000  0.3957  1
  Cl  Cl2  4  0.0000  0.1385  0.5025  1
  Cl  Cl3  2  0.0000  0.5000  0.5980  1
]