data_[W2Se6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  W  2.3600  1.3500  0.7667
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8883]
_cell_length_b [7.3671]
_cell_length_c [9.9097]
_cell_angle_alpha [103.0875]
_cell_angle_beta [102.3938]
_cell_angle_gamma [95.1762]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [WSe3Br]
_chemical_formula_sum '[W2 Se6 Br2]'
_cell_volume [335.8654]
_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  0.3067  0.4512  0.1543  1
  Se  Se1  2  0.2317  0.5821  0.9265  1
  Se  Se2  2  0.3112  0.1438  0.1906  1
  Se  Se3  2  0.4220  0.6556  0.3712  1
  Br  Br4  2  0.0947  0.9408  0.7127  1
]