data_[Ba4Np2Pa2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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/c]
_cell_length_a [7.2732]
_cell_length_b [7.5333]
_cell_length_c [12.7122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2NpPaS6]
_chemical_formula_sum '[Ba4 Np2 Pa2 S12]'
_cell_volume [571.1304]
_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
[
  Ba  Ba0  4  0.2332  0.5592  0.7496  1
  Np  Np1  2  0.0000  0.0000  0.5000  1
  Pa  Pa2  2  0.5000  0.0000  0.0000  1
  S  S3  4  0.1633  0.7023  0.4553  1
  S  S4  4  0.2513  0.2102  0.4528  1
  S  S5  4  0.3401  0.5234  0.2536  1
]