data_[Sc8Al8Cu8]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.3881]
_cell_length_b [5.2711]
_cell_length_c [8.9399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ScAlCu]
_chemical_formula_sum '[Sc8 Al8 Cu8]'
_cell_volume [395.2770]
_cell_formula_units_Z [8]
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  0.1965  0.0000  0.6669  1.0
  Sc  Sc1  4  0.3161  0.0000  0.3331  1.0
  Al  Al2  4  0.0000  0.2430  0.4118  1.0
  Al  Al3  4  0.2606  0.0000  0.0038  1.0
  Cu  Cu4  4  0.5000  0.2428  0.5858  1.0
  Cu  Cu5  2  0.0000  0.0000  0.1682  1.0
  Cu  Cu6  2  0.5000  0.0000  0.8292  1.0
]