data_[Nb3S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.6420]
_cell_length_b [6.4989]
_cell_length_c [18.3570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [NbS]
_chemical_formula_sum '[Nb3 S3]'
_cell_volume [553.7845]
_cell_formula_units_Z [3]
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  0.2156  0.2960  0.5449  1
  Nb  Nb1  1  0.5000  0.9712  0.5000  1
  S  S2  2  0.2692  0.1948  0.4086  1
  S  S3  1  0.5000  0.5971  0.5000  1
]