data_[Np4Al4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3961]
_cell_length_b [6.0134]
_cell_length_c [8.5171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NpAlS3]
_chemical_formula_sum '[Np4 Al4 S12]'
_cell_volume [398.5811]
_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
[
  Np  Np0  4  0.3784  0.2123  0.3755  1
  Al  Al1  4  0.0836  0.7499  0.1118  1
  S  S2  4  0.0860  0.5606  0.8630  1
  S  S3  4  0.1923  0.0934  0.0462  1
  S  S4  4  0.3844  0.6542  0.2884  1
]