data_[Sc8Ga20Cu12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [10.4472]
_cell_length_b [11.1953]
_cell_length_c [5.6066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Sc2Ga5Cu3]
_chemical_formula_sum '[Sc8 Ga20 Cu12]'
_cell_volume [655.7429]
_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  8  0.2423  0.3695  0.5000  1.0
  Ga  Ga1  8  0.0000  0.2397  0.2500  1.0
  Ga  Ga2  8  0.1519  0.1080  0.5000  1.0
  Ga  Ga3  4  0.0000  0.5000  0.2500  1.0
  Cu  Cu4  8  0.1300  0.3692  0.0000  1.0
  Cu  Cu5  4  0.0000  0.0000  0.2500  1.0
]