data_[Li4Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.6660]
_cell_length_b [8.7524]
_cell_length_c [5.3627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiRu3]
_chemical_formula_sum '[Li4 Ru12]'
_cell_volume [219.0050]
_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  4  0.0635  0.7500  0.3488  1
  Ru  Ru1  8  0.2474  0.0116  0.1068  1
  Ru  Ru2  4  0.0755  0.7500  0.8598  1
]