data_[Pu2P2Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.9406]
_cell_length_b [3.9406]
_cell_length_c [10.6638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [PuPIr3]
_chemical_formula_sum '[Pu2 P2 Ir6]'
_cell_volume [165.5901]
_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  0.0000  0.6142  1
  P  P1  2  0.0000  0.0000  0.9759  1
  Ir  Ir2  4  0.0000  0.5000  0.3586  1
  Ir  Ir3  2  0.0000  0.0000  0.1859  1
]