data_[Er4Pu12Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Pu  1.2800  1.7500  0.9675
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5852]
_cell_length_b [9.8192]
_cell_length_c [5.4652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er(PuIr)3]
_chemical_formula_sum '[Er4 Pu12 Ir12]'
_cell_volume [568.0124]
_cell_formula_units_Z [4]
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
[
  Er  Er0  4  0.2283  0.0000  0.7586  1
  Pu  Pu1  4  0.0000  0.2003  0.5000  1
  Pu  Pu2  4  0.0000  0.2790  0.0000  1
  Pu  Pu3  4  0.0790  0.5000  0.7331  1
  Ir  Ir4  8  0.2460  0.2952  0.7443  1
  Ir  Ir5  4  0.0757  0.0000  0.1950  1
]