data_[Nb4S6]
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_1/m]
_cell_length_a [6.3102]
_cell_length_b [3.3345]
_cell_length_c [8.9087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nb2S3]
_chemical_formula_sum '[Nb4 S6]'
_cell_volume [182.7428]
_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  0.1182  0.2500  0.6375  1.0
  Nb  Nb1  2  0.3110  0.2500  0.0067  1.0
  S  S2  2  0.0325  0.7500  0.8445  1.0
  S  S3  2  0.2632  0.7500  0.4841  1.0
  S  S4  2  0.4815  0.7500  0.1985  1.0
]