data_[Sc12Cu42]
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 [R-3m]
_cell_length_a [4.9954]
_cell_length_b [4.9954]
_cell_length_c [36.6438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc2Cu7]
_chemical_formula_sum '[Sc12 Cu42]'
_cell_volume [791.9167]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.0510  1.0
  Sc  Sc1  6  0.0000  0.0000  0.1484  1.0
  Cu  Cu2  18  0.0034  0.5017  0.8886  1.0
  Cu  Cu3  9  0.0000  0.5000  0.0000  1.0
  Cu  Cu4  6  0.0000  0.0000  0.2776  1.0
  Cu  Cu5  6  0.0000  0.0000  0.3890  1.0
  Cu  Cu6  3  -0.0000  -0.0000  0.5000  1.0
]