data_[Sc8Cu8]
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 [P2_12_12_1]
_cell_length_a [4.9268]
_cell_length_b [5.9192]
_cell_length_c [9.7987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ScCu]
_chemical_formula_sum '[Sc8 Cu8]'
_cell_volume [285.7518]
_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  0.0235  0.7822  0.7782  1
  Sc  Sc1  4  0.1995  0.5874  0.4799  1
  Cu  Cu2  4  0.0084  0.9565  0.2744  1
  Cu  Cu3  4  0.2065  0.0756  0.5101  1
]