data_[Ba8Np4Re4N20]
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
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6059]
_cell_length_b [15.5151]
_cell_length_c [11.5217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NpReN5]
_chemical_formula_sum '[Ba8 Np4 Re4 N20]'
_cell_volume [644.5907]
_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  0.1132  0.6691  1
  Ba  Ba1  4  0.0000  0.1418  0.3231  1
  Np  Np2  4  0.0000  0.2003  0.0245  1
  Re  Re3  4  0.0000  0.4495  0.4447  1
  N  N4  4  0.0000  0.0471  0.0114  1
  N  N5  4  0.0000  0.2938  0.6363  1
  N  N6  4  0.0000  0.3235  0.4046  1
  N  N7  4  0.0000  0.3265  0.0034  1
  N  N8  4  0.0000  0.4984  0.3068  1
]