data_[Np4Ni4S12]
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 [Cmcm]
_cell_length_a [3.6826]
_cell_length_b [11.9756]
_cell_length_c [8.7492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NpNiS3]
_chemical_formula_sum '[Np4 Ni4 S12]'
_cell_volume [385.8502]
_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  0.0000  0.2641  0.7500  1
  Ni  Ni1  4  0.0000  0.4714  0.2500  1
  S  S2  8  0.0000  0.3393  0.0739  1
  S  S3  4  0.0000  0.0716  0.2500  1
]