data_[Th6Np2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Np  1.3600  1.7500  1.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.9398]
_cell_length_b [8.0897]
_cell_length_c [6.9164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Th3NpS4]
_chemical_formula_sum '[Th6 Np2 S8]'
_cell_volume [365.2860]
_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
[
  Th  Th0  2  0.0000  0.3741  0.7500  1
  Th  Th1  2  0.5000  0.1227  0.7500  1
  Th  Th2  2  0.5000  0.3730  0.2500  1
  Np  Np3  2  0.0000  0.1241  0.2500  1
  S  S4  4  0.2408  0.1208  0.9994  1
  S  S5  4  0.2469  0.3710  0.4969  1
]