data_[Ba4Np6Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3465]
_cell_length_b [12.7132]
_cell_length_c [7.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2(NpSe2)3]
_chemical_formula_sum '[Ba4 Np6 Se12]'
_cell_volume [708.1327]
_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  0.0000  0.1671  0.5000  1
  Np  Np1  4  0.0000  0.3347  0.0000  1
  Np  Np2  2  0.0000  0.0000  0.0000  1
  Se  Se3  8  0.2366  0.1673  0.2122  1
  Se  Se4  4  0.2386  0.5000  0.2131  1
]