data_[Ba4Pr2Np2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pr  1.1300  1.8500  1.0600
  Np  1.3600  1.7500  1.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2801]
_cell_length_b [7.5953]
_cell_length_c [12.7254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2PrNpS6]
_chemical_formula_sum '[Ba4 Pr2 Np2 S12]'
_cell_volume [578.8388]
_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  0.2316  0.5644  0.7501  1
  Pr  Pr1  2  0.5000  0.0000  0.0000  1
  Np  Np2  2  0.0000  0.0000  0.5000  1
  S  S3  4  0.1392  0.7134  0.4494  1
  S  S4  4  0.2404  0.1927  0.4525  1
  S  S5  4  0.3313  0.5256  0.2390  1
]