data_[Np12Ni4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.5284]
_cell_length_b [12.8896]
_cell_length_c [6.2257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Np3NiS6]
_chemical_formula_sum '[Np12 Ni4 S24]'
_cell_volume [844.8755]
_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  8  0.1747  0.1030  0.0256  1
  Np  Np1  4  0.0000  0.3902  0.1148  1
  Ni  Ni2  4  0.0000  0.1939  0.4539  1
  S  S3  8  0.1618  0.4703  0.8197  1
  S  S4  8  0.1718  0.2665  0.3037  1
  S  S5  4  0.0000  0.0328  0.3275  1
  S  S6  4  0.0000  0.2235  0.8205  1
]