data_LiRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   4.71
_cell_angle_alpha   98.78
_cell_angle_beta   98.78
_cell_angle_gamma   34.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiRuPb2
_chemical_formula_sum   'Li1 Ru1 Pb2'
_cell_volume   81.53
_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  0.96  0.0  0.56  1.0
  Ru  Ru3  1  0.93  0.0  0.19  1.0
  Pb  Pb1  1  0.82  0.0  0.43  1.0
  Pb  Pb2  1  0.84  0.0  0.43  1.0

data_LiRuPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.71
_cell_length_c   5.54
_cell_angle_alpha   98.78
_cell_angle_beta   107.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiRuPb2
_chemical_formula_sum   'Li1 Ru1 Pb2'
_cell_volume   81.53
_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  0.56  0.96  1.0
  Ru  Ru1  1  0.0  0.19  0.93  1.0
  Pb  Pb2  1  0.0  0.43  0.84  1.0
  Pb  Pb3  1  0.0  0.43  0.82  1.0

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