data_[Pa20Al4Tc12]
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
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0472]
_cell_length_b [8.4867]
_cell_length_c [9.6568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa5AlTc3]
_chemical_formula_sum '[Pa20 Al4 Tc12]'
_cell_volume [859.6048]
_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
[
  Pa  Pa0  8  0.1731  0.2201  0.6387  1
  Pa  Pa1  4  0.0000  0.3034  0.0000  1
  Pa  Pa2  4  0.0256  0.5000  0.6921  1
  Pa  Pa3  4  0.2451  0.5000  0.9332  1
  Al  Al4  4  0.0598  0.0000  0.2698  1
  Tc  Tc5  4  0.1679  0.5000  0.1976  1
  Tc  Tc6  4  0.2223  0.5000  0.5302  1
  Tc  Tc7  2  0.0000  0.0000  0.0000  1
  Tc  Tc8  2  0.0000  0.0000  0.5000  1
]