data_[Sc6Al6]
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 [Cm]
_cell_length_a [10.8826]
_cell_length_b [3.1552]
_cell_length_c [7.3742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScAl]
_chemical_formula_sum '[Sc6 Al6]'
_cell_volume [239.9511]
_cell_formula_units_Z [6]
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  0.0251  0.0000  0.5867  1
  Sc  Sc1  2  0.1985  0.5000  0.3573  1
  Sc  Sc2  2  0.2101  0.5000  0.9439  1
  Al  Al3  2  0.0003  0.0000  0.9988  1
  Al  Al4  2  0.3273  0.0000  0.7100  1
  Al  Al5  2  0.4053  0.0000  0.2366  1
]