data_[Nb2Se6S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.5105]
_cell_length_b [9.0679]
_cell_length_c [18.9257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.2526]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb2Se6S]
_chemical_formula_sum '[Nb2 Se6 S1]'
_cell_volume [602.4518]
_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  2  0.2435  0.2834  0.5219  1
  Se  Se1  2  0.2396  0.7938  0.5771  1
  Se  Se2  2  0.2452  0.5194  0.4295  1
  Se  Se3  2  0.2514  0.8541  0.3963  1
  S  S4  1  0.5000  0.0000  0.5000  1
]