data_[W2Se2Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7854]
_cell_length_b [8.0591]
_cell_length_c [17.5810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [WSeCl3]
_chemical_formula_sum '[W2 Se2 Cl6]'
_cell_volume [1244.7769]
_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  0.2915  0.0000  0.4995  1
  Se  Se1  2  0.0014  0.5000  0.5736  1
  Cl  Cl2  4  0.2908  0.2296  0.4268  1
  Cl  Cl3  2  0.0827  0.0000  0.5732  1
]