data_[Np18Re6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Re  1.9000  1.3500  0.7125
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.4831]
_cell_length_b [11.4831]
_cell_length_c [11.2147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Np3ReS6]
_chemical_formula_sum '[Np18 Re6 S36]'
_cell_volume [1280.6673]
_cell_formula_units_Z [6]
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  18  0.0516  0.7716  0.6538  1
  Re  Re1  3  0.0000  0.0000  0.0000  1
  Re  Re2  3  0.0000  0.0000  0.5000  1
  S  S3  18  0.0335  0.8289  0.3998  1
  S  S4  18  0.0553  0.8584  0.8819  1
]