data_[Sc1Ti1Al6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [5.6980]
_cell_length_b [5.6980]
_cell_length_c [4.7157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ScTiAl6]
_chemical_formula_sum '[Sc1 Ti1 Al6]'
_cell_volume [132.5939]
_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  1  0.0000  0.0000  0.0000  1
  Ti  Ti1  1  0.3333  0.6667  0.5000  1
  Al  Al2  3  0.3470  0.1735  0.5000  1
  Al  Al3  3  0.5002  0.4998  0.0000  1
]