data_[Pu2Mg2N6]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.4043]
_cell_length_b [5.7299]
_cell_length_c [6.5151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PuMgN3]
_chemical_formula_sum '[Pu2 Mg2 N6]'
_cell_volume [125.2194]
_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
[
  Pu  Pu0  2  0.4305  0.2500  0.8247  1
  Mg  Mg1  2  0.0758  0.2500  0.2439  1
  N  N2  2  0.0000  0.0000  0.0000  1
  N  N3  2  0.1199  0.7500  0.4137  1
  N  N4  2  0.3830  0.7500  0.5789  1
]