data_[Np4Nb2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2304]
_cell_length_b [6.7643]
_cell_length_c [10.4989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Np2NbS6]
_chemical_formula_sum '[Np4 Nb2 S12]'
_cell_volume [386.1875]
_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
[
  Np  Np0  4  0.1640  0.6163  0.2179  1
  Nb  Nb1  2  0.5000  0.0000  0.5000  1
  S  S2  4  0.1229  0.6927  0.9432  1
  S  S3  4  0.2629  0.1863  0.9175  1
  S  S4  4  0.4264  0.5580  0.7507  1
]