data_[Sc6Al2]
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 [Pmmn]
_cell_length_a [4.9663]
_cell_length_b [6.1909]
_cell_length_c [5.6793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Sc3Al]
_chemical_formula_sum '[Sc6 Al2]'
_cell_volume [174.6155]
_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  4  0.0000  0.2541  0.8403  1.0
  Sc  Sc1  2  0.0000  0.5000  0.3683  1.0
  Al  Al2  2  0.0000  0.0000  0.3340  1.0
]