data_Li2PdRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.78
_cell_angle_alpha   98.5
_cell_angle_beta   98.5
_cell_angle_gamma   32.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PdRu
_chemical_formula_sum   'Li2 Pd1 Ru1'
_cell_volume   55.35
_cell_formula_units_Z   1
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  0.54  0.0  0.17  1.0
  Li  Li1  1  0.66  0.0  0.56  1.0
  Pd  Pd2  1  0.1  0.0  0.36  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Li2PdRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   4.65
_cell_length_c   4.78
_cell_angle_alpha   98.5
_cell_angle_beta   90.0
_cell_angle_gamma   106.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PdRu
_chemical_formula_sum   'Li2 Pd1 Ru1'
_cell_volume   55.35
_cell_formula_units_Z   1
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  0.34  0.44  1.0
  Li  Li1  1  0.0  0.46  0.83  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.9  0.64  1.0

Li Li Pd Ru
Li Li Pd Ru 0 2 o o o 0 3 + o o 0 1 o o o 2 3 o o o 