data_[Sc10Al2]
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 [Amm2]
_cell_length_a [5.0287]
_cell_length_b [3.2850]
_cell_length_c [16.7326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sc5Al]
_chemical_formula_sum '[Sc10 Al2]'
_cell_volume [276.4089]
_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
[
  Sc  Sc0  2  0.0000  0.0000  0.3393  1.0
  Sc  Sc1  2  0.0000  0.0000  0.6663  1.0
  Sc  Sc2  2  0.5000  0.0000  0.2243  1.0
  Sc  Sc3  2  0.5000  0.0000  0.5484  1.0
  Sc  Sc4  2  0.5000  0.0000  0.8908  1.0
  Al  Al5  2  0.0000  0.0000  0.9976  1.0
]