data_[Al4Cu4Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.3354]
_cell_length_b [6.3774]
_cell_length_c [4.6510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [AlCuSi]
_chemical_formula_sum '[Al4 Cu4 Si4]'
_cell_volume [180.1367]
_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
[
  Al  Al0  2  0.0000  0.2095  0.0000  1
  Al  Al1  2  0.0000  0.5487  0.5000  1
  Si  Si2  4  0.1765  0.8104  0.2075  1
  Cu  Cu3  4  0.1826  0.9467  0.7055  1
]