data_[Sc9Ta3Al24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.2919]
_cell_length_b [5.2919]
_cell_length_c [25.9411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sc3TaAl8]
_chemical_formula_sum '[Sc9 Ta3 Al24]'
_cell_volume [629.1220]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3752  1.0
  Sc  Sc1  3  0.0000  0.0000  0.5009  1.0
  Sc  Sc2  3  0.0000  0.0000  0.9984  1.0
  Ta  Ta3  3  0.0000  0.0000  0.8753  1.0
  Al  Al4  9  0.0012  0.5006  0.4393  1.0
  Al  Al5  9  0.1670  0.3339  0.2691  1.0
  Al  Al6  3  0.0000  0.0000  0.1876  1.0
  Al  Al7  3  0.0000  0.0000  0.6874  1.0
]