data_[Nb1W3S8]
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 [Pmm2]
_cell_length_a [3.2341]
_cell_length_b [13.4204]
_cell_length_c [5.6051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NbW3S8]
_chemical_formula_sum '[Nb1 W3 S8]'
_cell_volume [243.2804]
_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
[
  Nb  Nb0  1  0.5000  0.5000  0.8284  1.0
  W  W1  1  0.0000  0.0000  0.6667  1.0
  W  W2  1  0.0000  0.5000  0.3377  1.0
  W  W3  1  0.5000  0.0000  0.1668  1.0
  S  S4  2  0.0000  0.1160  0.3335  1.0
  S  S5  2  0.0000  0.3811  0.6611  1.0
  S  S6  2  0.5000  0.1160  0.8334  1.0
  S  S7  2  0.5000  0.3840  0.1723  1.0
]