data_[Np4Sc4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1859]
_cell_length_b [3.8250]
_cell_length_c [14.4840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NpScS3]
_chemical_formula_sum '[Np4 Sc4 S12]'
_cell_volume [398.1108]
_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  0.1407  0.2500  0.7970  1
  Sc  Sc1  4  0.2315  0.7500  0.5430  1
  S  S2  4  0.0127  0.2500  0.6042  1
  S  S3  4  0.1276  0.7500  0.9397  1
  S  S4  4  0.1471  0.2500  0.2162  1
]