data_[Pa2Al12Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0585]
_cell_length_b [4.2231]
_cell_length_c [9.9919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9088]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pa(Al2Ir)3]
_chemical_formula_sum '[Pa2 Al12 Ir6]'
_cell_volume [335.9426]
_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
[
  Pa  Pa0  2  0.4382  0.2500  0.7263  1
  Al  Al1  2  0.0397  0.2500  0.0834  1
  Al  Al2  2  0.0734  0.2500  0.5667  1
  Al  Al3  2  0.1620  0.7500  0.7314  1
  Al  Al4  2  0.1791  0.7500  0.2472  1
  Al  Al5  2  0.3587  0.7500  0.9732  1
  Al  Al6  2  0.3651  0.2500  0.4071  1
  Ir  Ir7  2  0.1334  0.2500  0.8540  1
  Ir  Ir8  2  0.2585  0.7500  0.5101  1
  Ir  Ir9  2  0.3569  0.2500  0.1408  1
]