data_[Pu4Mg6Ta2N12]
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
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4627]
_cell_length_b [3.2544]
_cell_length_c [6.4100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu2Mg3TaN6]
_chemical_formula_sum '[Pu4 Mg6 Ta2 N12]'
_cell_volume [296.7142]
_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  4  0.1670  0.0000  0.3208  1
  Mg  Mg1  4  0.1524  0.0000  0.8172  1
  Mg  Mg2  2  0.0000  0.5000  0.5000  1
  Ta  Ta3  2  0.0000  0.5000  0.0000  1
  N  N4  4  0.0022  0.0000  0.2331  1
  N  N5  4  0.1488  0.5000  0.0598  1
  N  N6  4  0.1653  0.5000  0.5803  1
]