data_[Ba8Np4Cu4Se20]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2816]
_cell_length_b [18.7014]
_cell_length_c [13.2806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NpCuSe5]
_chemical_formula_sum '[Ba8 Np4 Cu4 Se20]'
_cell_volume [1063.4015]
_cell_formula_units_Z [4]
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  0.1164  0.3306  1
  Ba  Ba1  4  0.0000  0.1188  0.6997  1
  Np  Np2  4  0.0000  0.1981  0.0202  1
  Cu  Cu3  4  0.0000  0.4284  0.4273  1
  Se  Se4  4  0.0000  0.0540  0.0188  1
  Se  Se5  4  0.0000  0.3005  0.3782  1
  Se  Se6  4  0.0000  0.3008  0.6603  1
  Se  Se7  4  0.0000  0.3447  0.0155  1
  Se  Se8  4  0.0000  0.4971  0.2735  1
]