data_[Li12Cu4]
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 [P2_1/m]
_cell_length_a [4.4934]
_cell_length_b [4.4126]
_cell_length_c [11.7397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3Cu]
_chemical_formula_sum '[Li12 Cu4]'
_cell_volume [232.7699]
_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  2  0.1517  0.7500  0.7729  1
  Li  Li1  2  0.1833  0.7500  0.0112  1
  Li  Li2  2  0.2127  0.7500  0.4854  1
  Li  Li3  2  0.2828  0.2500  0.6521  1
  Li  Li4  2  0.3116  0.2500  0.3530  1
  Li  Li5  2  0.3500  0.2500  0.1100  1
  Cu  Cu6  2  0.2083  0.7500  0.2294  1
  Cu  Cu7  2  0.3002  0.2500  0.8722  1
]