data_[Np8Ti2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.0479]
_cell_length_b [9.0479]
_cell_length_c [6.8938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Np4TiS8]
_chemical_formula_sum '[Np8 Ti2 S16]'
_cell_volume [564.3545]
_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  8  0.2500  0.2500  0.2500  1
  Ti  Ti1  2  0.0000  0.0000  0.0000  1
  S  S2  8  0.0000  0.2476  0.5000  1
  S  S3  8  0.0000  0.2601  0.0000  1
]