data_[Pu2Ni2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ni  1.9100  1.3500  0.7400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3461]
_cell_length_b [8.4344]
_cell_length_c [5.2618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuNiF6]
_chemical_formula_sum '[Pu2 Ni2 F12]'
_cell_volume [231.6903]
_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  0.0000  0.5000  0.5000  1
  Ni  Ni1  2  0.0000  0.0000  0.0000  1
  F  F2  8  0.2209  0.1551  0.2534  1
  F  F3  4  0.2375  0.5000  0.2192  1
]