data_[Sc16Cu8Si24]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.4135]
_cell_length_b [7.8673]
_cell_length_c [13.6325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Sc2CuSi3]
_chemical_formula_sum '[Sc16 Cu8 Si24]'
_cell_volume [795.0987]
_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  8  0.2430  0.0000  0.0000  1.0
  Sc  Sc1  8  0.2500  0.2500  0.2500  1.0
  Si  Si2  16  0.0000  0.2448  0.4156  1.0
  Si  Si3  8  0.0000  0.0000  0.1687  1.0
  Cu  Cu4  8  0.0000  0.0000  0.3331  1.0
]