data_Li2RuPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2RuPb
_chemical_formula_sum   'Li2 Ru1 Pb1'
_cell_volume   68.39
_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  0.36  0.0  0.08  1.0
  Li  Li1  1  0.0  0.0  0.62  1.0
  Ru  Ru3  1  0.0  0.0  0.43  1.0
  Pb  Pb2  1  0.36  0.0  0.87  1.0

data_Li2RuPb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Li2RuPb
_chemical_formula_sum   'Li2 Ru1 Pb1'
_cell_volume   68.41
_cell_formula_units_Z   1
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  1  0.0  0.0  0.62  1.0
  Li  Li1  1  0.36  0.0  0.08  1.0
  Ru  Ru2  1  0.0  0.0  0.43  1.0
  Pb  Pb3  1  0.36  0.0  0.87  1.0

Li Li Ru Pb
Li Li Ru Pb 0 3 o o - 1 2 o o o 