data_[Ba4Np2Hg2S12]
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
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3643]
_cell_length_b [7.9405]
_cell_length_c [12.0127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0751]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2NpHgS6]
_chemical_formula_sum '[Ba4 Np2 Hg2 S12]'
_cell_volume [560.4507]
_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  0.2710  0.0825  0.2501  1
  Np  Np1  2  0.0000  0.0000  0.5000  1
  Hg  Hg2  2  0.5000  0.0000  0.0000  1
  S  S3  4  0.1564  0.0317  0.7616  1
  S  S4  4  0.2180  0.7304  0.5527  1
  S  S5  4  0.3282  0.1681  0.5473  1
]