data_[Nb12Se4S20]
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 [C2/m]
_cell_length_a [11.0844]
_cell_length_b [8.5749]
_cell_length_c [9.4015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb3SeS5]
_chemical_formula_sum '[Nb12 Se4 S20]'
_cell_volume [764.3092]
_cell_formula_units_Z [4]
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  4  0.1493  0.5000  0.6553  1
  Nb  Nb1  4  0.1685  0.5000  0.1615  1
  Nb  Nb2  2  0.0000  0.0000  0.0000  1
  Nb  Nb3  2  0.0000  0.0000  0.5000  1
  Se  Se4  4  0.1018  0.0000  0.3088  1
  S  S5  8  0.1657  0.2055  0.6715  1
  S  S6  4  0.0000  0.2947  0.0000  1
  S  S7  4  0.0738  0.5000  0.3626  1
  S  S8  4  0.2349  0.0000  0.0326  1
]