data_[Ga96Cu24Si40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [14.5265]
_cell_length_b [14.5265]
_cell_length_c [14.5265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ga12Cu3Si5]
_chemical_formula_sum '[Ga96 Cu24 Si40]'
_cell_volume [3065.3957]
_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
[
  Ga  Ga0  96  0.0232  0.0852  0.6498  1
  Cu  Cu1  24  0.0000  0.2500  0.1250  1
  Si  Si2  24  0.0000  0.2500  0.3750  1
  Si  Si3  16  0.0000  0.0000  0.0000  1
]