data_Li3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   4.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ru
_chemical_formula_sum   'Li6 Ru2'
_cell_volume   103.67
_cell_formula_units_Z   2
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  1  0.0  0.55  0.31  1.0
  Li  Li1  1  0.26  0.73  0.31  1.0
  Li  Li2  1  0.74  0.73  0.31  1.0
  Li  Li3  1  0.6  0.96  0.1  1.0
  Li  Li4  1  0.34  0.78  0.1  1.0
  Li  Li5  1  0.86  0.78  0.1  1.0
  Ru  Ru6  1  0.0  0.01  0.1  1.0
  Ru  Ru7  1  0.6  0.5  0.31  1.0

data_Li3Ru
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.41
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li3Ru
_chemical_formula_sum   'Li6 Ru2'
_cell_volume   103.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.1  0.44  0.48  1.0
  Li  Li1  2  0.1  0.7  0.3  1.0
  Li  Li2  2  0.1  0.96  0.48  1.0
  Ru  Ru3  2  0.1  0.3  0.25  1.0

Li Li Li Li Li Li Ru Ru