data_[Li12Cu20Si8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [8.8528]
_cell_length_b [13.1294]
_cell_length_c [4.8073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Li3Cu5Si2]
_chemical_formula_sum '[Li12 Cu20 Si8]'
_cell_volume [558.7635]
_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
[
  Li  Li0  8  0.2367  0.1594  0.0000  1
  Li  Li1  4  0.0000  0.0000  0.2500  1
  Cu  Cu2  8  0.0000  0.3170  0.2500  1
  Si  Si3  8  0.0690  0.1688  0.5000  1
  Cu  Cu4  8  0.2240  0.4369  0.0000  1
  Cu  Cu5  4  0.0000  0.5000  0.2500  1
]