data_[K6Np6Se2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Np  1.3600  1.7500  1.0000
  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 [13.6440]
_cell_length_b [8.3724]
_cell_length_c [8.5407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Np3SeS8]
_chemical_formula_sum '[K6 Np6 Se2 S16]'
_cell_volume [834.5974]
_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
[
  K  K0  4  0.2500  0.2500  0.0000  1
  K  K1  2  0.0000  0.0000  0.0000  1
  Np  Np2  4  0.2500  0.2500  0.5000  1
  Np  Np3  2  0.0000  0.5000  0.5000  1
  Se  Se4  2  0.0000  0.0000  0.5000  1
  S  S5  8  0.0278  0.2942  0.2853  1
  S  S6  4  0.2180  0.0000  0.6783  1
  S  S7  4  0.2352  0.5000  0.7021  1
]