data_[Sc13Al2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0999]
_cell_length_b [7.8834]
_cell_length_c [8.3962]
_cell_angle_alpha [63.2690]
_cell_angle_beta [89.0135]
_cell_angle_gamma [79.6586]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sc13Al2]
_chemical_formula_sum '[Sc13 Al2]'
_cell_volume [353.8249]
_cell_formula_units_Z [1]
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  2  0.0385  0.5009  0.7135  1.0
  Sc  Sc1  2  0.2428  0.0044  0.5704  1.0
  Sc  Sc2  2  0.2563  0.2076  0.1535  1.0
  Sc  Sc3  2  0.2770  0.6509  0.9635  1.0
  Sc  Sc4  2  0.4369  0.1700  0.8150  1.0
  Sc  Sc5  2  0.4678  0.4017  0.3778  1.0
  Sc  Sc6  1  0.0000  0.0000  0.0000  1.0
  Al  Al7  2  0.1551  0.7768  0.3627  1.0
]