data_[Sc8Al20Cu12]
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 [Cmc2_1]
_cell_length_a [4.0922]
_cell_length_b [23.9999]
_cell_length_c [6.5691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sc2Al5Cu3]
_chemical_formula_sum '[Sc8 Al20 Cu12]'
_cell_volume [645.1655]
_cell_formula_units_Z [4]
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  0.1743  0.2256  1
  Sc  Sc1  4  0.0000  0.4803  0.2583  1
  Al  Al2  4  0.0000  0.0536  0.0890  1
  Al  Al3  4  0.0000  0.1226  0.7494  1
  Al  Al4  4  0.0000  0.2905  0.0147  1
  Al  Al5  4  0.0000  0.2921  0.4209  1
  Al  Al6  4  0.0000  0.4009  0.9012  1
  Cu  Cu7  4  0.0000  0.0467  0.4775  1
  Cu  Cu8  4  0.0000  0.2269  0.7151  1
  Cu  Cu9  4  0.0000  0.3909  0.5132  1
]