data_[Li3Cu12]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7194]
_cell_length_b [5.7217]
_cell_length_c [5.7290]
_cell_angle_alpha [90.0042]
_cell_angle_beta [107.4737]
_cell_angle_gamma [95.6178]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCu4]
_chemical_formula_sum '[Li3 Cu12]'
_cell_volume [177.8820]
_cell_formula_units_Z [3]
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  2  0.3300  0.5356  0.1017  1
  Li  Li1  1  0.0000  0.0000  0.5000  1
  Cu  Cu2  2  0.0007  0.1991  0.0953  1
  Cu  Cu3  2  0.0046  0.4037  0.6999  1
  Cu  Cu4  2  0.3320  0.1285  0.9019  1
  Cu  Cu5  2  0.3321  0.7327  0.6937  1
  Cu  Cu6  2  0.3323  0.3328  0.5016  1
  Cu  Cu7  2  0.3374  0.9359  0.2994  1
]