data_[Pu12Mn6Fe6Ge36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0739]
_cell_length_b [6.0739]
_cell_length_c [34.6119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pu2MnFeGe6]
_chemical_formula_sum '[Pu12 Mn6 Fe6 Ge36]'
_cell_volume [1105.8203]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1153  1
  Pu  Pu1  6  0.0000  0.0000  0.2932  1
  Mn  Mn2  3  -0.0000  -0.0000  0.5000  1
  Mn  Mn3  3  0.0000  0.0000  0.0000  1
  Fe  Fe4  6  0.0000  0.0000  0.4277  1
  Ge  Ge5  18  0.0373  0.5187  0.2916  1
  Ge  Ge6  18  0.0552  0.5276  0.8715  1
]