data_[Li3La3Cu51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  La  1.1000  1.9500  1.1720
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.5413]
_cell_length_b [8.5413]
_cell_length_c [12.5271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiLaCu17]
_chemical_formula_sum '[Li3 La3 Cu51]'
_cell_volume [791.4614]
_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  3  0.0000  0.0000  0.3393  1
  La  La1  3  0.0000  0.0000  0.6555  1
  Cu  Cu2  18  0.0044  0.3000  0.0000  1
  Cu  Cu3  9  0.0014  0.5007  0.4987  1
  Cu  Cu4  9  0.0023  0.5012  0.1541  1
  Cu  Cu5  9  0.0092  0.5046  0.8461  1
  Cu  Cu6  3  0.0000  0.0000  0.1016  1
  Cu  Cu7  3  0.0000  0.0000  0.9070  1
]