data_[Np2Pa6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.8290]
_cell_length_b [3.8982]
_cell_length_c [11.2435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Np(PaS2)3]
_chemical_formula_sum '[Np2 Pa6 S12]'
_cell_volume [455.1640]
_cell_formula_units_Z [2]
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  2  0.0464  0.2500  0.6928  1
  Pa  Pa1  2  0.1463  0.2500  0.0702  1
  Pa  Pa2  2  0.3130  0.7500  0.4965  1
  Pa  Pa3  2  0.4177  0.2500  0.8367  1
  S  S4  2  0.0890  0.7500  0.8909  1
  S  S5  2  0.1173  0.2500  0.4576  1
  S  S6  2  0.1954  0.7500  0.2453  1
  S  S7  2  0.2494  0.7500  0.7183  1
  S  S8  2  0.4014  0.2500  0.0775  1
  S  S9  2  0.4848  0.2500  0.6210  1
]