data_[Sc8Cu8Si12]
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 [Cmcm]
_cell_length_a [3.9688]
_cell_length_b [16.9637]
_cell_length_c [6.4760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc2Cu2Si3]
_chemical_formula_sum '[Sc8 Cu8 Si12]'
_cell_volume [436.0021]
_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  4  0.0000  0.0504  0.2500  1
  Sc  Sc1  4  0.0000  0.1545  0.7500  1
  Cu  Cu2  8  0.0000  0.3081  0.5564  1
  Si  Si3  8  0.0000  0.4371  0.0675  1
  Si  Si4  4  0.0000  0.2228  0.2500  1
]