data_[Nb2W2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  W  2.3600  1.3500  0.7667
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9173]
_cell_length_b [6.9239]
_cell_length_c [5.7722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbWS6]
_chemical_formula_sum '[Nb2 W2 S12]'
_cell_volume [330.7020]
_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
[
  Nb  Nb0  2  0.0000  0.5000  0.5000  1
  W  W1  2  0.0000  0.0000  0.0000  1
  S  S2  8  0.1150  0.2458  0.8659  1
  S  S3  4  0.2424  0.0000  0.4369  1
]