data_[Pu3Mg3Nb12N24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Mg  1.3100  1.5000  0.8600
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.2728]
_cell_length_b [6.2728]
_cell_length_c [16.0658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PuMg(NbN2)4]
_chemical_formula_sum '[Pu3 Mg3 Nb12 N24]'
_cell_volume [547.4718]
_cell_formula_units_Z [3]
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
[
  Pu  Pu0  3  0.0000  0.0000  0.9992  1
  Mg  Mg1  3  0.0000  0.0000  0.3745  1
  Nb  Nb2  9  0.1716  0.3432  0.8316  1
  Nb  Nb3  3  0.0000  0.0000  0.6268  1
  N  N4  9  0.0261  0.5131  0.7585  1
  N  N5  9  0.1679  0.3357  0.5782  1
  N  N6  3  0.0000  0.0000  0.2385  1
  N  N7  3  0.0000  0.0000  0.7559  1
]