data_LiP2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   22.09
_cell_angle_beta   22.09
_cell_angle_gamma   22.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiP2Ru
_chemical_formula_sum   'Li1 P2 Ru1'
_cell_volume   56.96
_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  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.07  1.0
  P  P2  1  0.0  0.0  0.51  1.0
  Ru  Ru3  1  0.0  0.0  0.29  1.0

data_LiP2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   2.96
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   102.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiP2Ru
_chemical_formula_sum   'Li2 P4 Ru2'
_cell_volume   113.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  P  P1  2  0.0  0.0  0.49  1.0
  P  P2  2  0.0  0.0  0.93  1.0
  Ru  Ru3  2  0.0  0.0  0.71  1.0

Li P P Ru
Li P P Ru 0 1 o o o 1 3 o o o 2 3 o o o 