data_[Al4Cu8Si1]
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 [Pmm2]
_cell_length_a [2.8816]
_cell_length_b [4.1354]
_cell_length_c [14.3211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Al4Cu8Si]
_chemical_formula_sum '[Al4 Cu8 Si1]'
_cell_volume [170.6618]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9468  1
  Al  Al1  1  0.0000  0.5000  0.1032  1
  Al  Al2  1  0.5000  0.0000  0.3723  1
  Al  Al3  1  0.5000  0.5000  0.5736  1
  Cu  Cu4  1  0.0000  0.0000  0.2277  1
  Cu  Cu5  1  0.0000  0.0000  0.5181  1
  Si  Si6  1  0.0000  0.0000  0.6774  1
  Cu  Cu7  1  0.0000  0.5000  0.4124  1
  Cu  Cu8  1  0.0000  0.5000  0.7752  1
  Cu  Cu9  1  0.5000  0.0000  0.0873  1
  Cu  Cu10  1  0.5000  0.0000  0.8080  1
  Cu  Cu11  1  0.5000  0.5000  0.2574  1
  Cu  Cu12  1  0.5000  0.5000  0.9375  1
]