data_[Ba2Np6S14]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8276]
_cell_length_b [9.5937]
_cell_length_c [6.9550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaNp3S7]
_chemical_formula_sum '[Ba2 Np6 S14]'
_cell_volume [552.0727]
_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  2  0.0000  0.5000  0.5000  1
  Np  Np1  4  0.0000  0.2254  0.0000  1
  Np  Np2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.1720  0.2020  0.7430  1
  S  S4  4  0.1408  0.0000  0.2302  1
  S  S5  2  0.0000  0.5000  0.0000  1
]