data_LiNi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.45
_cell_angle_alpha   100.96
_cell_angle_beta   100.96
_cell_angle_gamma   32.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Ru
_chemical_formula_sum   'Li1 Ni2 Ru1'
_cell_volume   48.18
_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  0.55  0.0  0.43  1.0
  Ni  Ni1  1  0.28  0.0  0.24  1.0
  Ni  Ni2  1  0.21  0.0  0.23  1.0
  Ru  Ru3  1  0.82  0.0  0.0  1.0

data_LiNi2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   4.45
_cell_length_c   4.53
_cell_angle_alpha   100.96
_cell_angle_beta   106.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Ru
_chemical_formula_sum   'Li1 Ni2 Ru1'
_cell_volume   48.18
_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  0.43  0.55  1.0
  Ni  Ni1  1  0.0  0.23  0.21  1.0
  Ni  Ni2  1  0.0  0.24  0.28  1.0
  Ru  Ru3  1  0.0  0.0  0.82  1.0

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