data_[Sc8Cu12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.0757]
_cell_length_b [8.7703]
_cell_length_c [7.5243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sc2Cu3]
_chemical_formula_sum '[Sc8 Cu12]'
_cell_volume [334.9489]
_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  0.0000  0.1595  0.4037  1.0
  Cu  Cu1  8  0.2500  0.0996  0.7500  1.0
  Cu  Cu2  4  0.0000  0.0000  0.0000  1.0
]