data_[Sc6Pa3Al27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Pa  1.5000  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4150]
_cell_length_b [5.4150]
_cell_length_c [25.9416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc2PaAl9]
_chemical_formula_sum '[Sc6 Pa3 Al27]'
_cell_volume [658.7611]
_cell_formula_units_Z [3]
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
[
  Sc  Sc0  6  0.0000  0.0000  0.1406  1
  Pa  Pa1  3  0.0000  0.0000  0.0000  1
  Al  Al2  18  0.0066  0.5033  0.9151  1
  Al  Al3  6  0.0000  0.0000  0.3346  1
  Al  Al4  3  -0.0000  -0.0000  0.5000  1
]