data_LiFeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.6
_cell_angle_alpha   99.49
_cell_angle_beta   99.49
_cell_angle_gamma   34.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeRu2
_chemical_formula_sum   'Li1 Fe1 Ru2'
_cell_volume   51.16
_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  Li1  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.9  0.0  0.27  1.0
  Ru  Ru2  1  0.42  0.0  0.36  1.0
  Ru  Ru3  1  0.38  0.0  0.17  1.0

data_LiFeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   4.49
_cell_length_c   4.6
_cell_angle_alpha   99.49
_cell_angle_beta   90.0
_cell_angle_gamma   107.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeRu2
_chemical_formula_sum   'Li1 Fe1 Ru2'
_cell_volume   51.16
_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
  Fe  Fe1  1  0.0  0.1  0.73  1.0
  Ru  Ru2  1  0.0  0.58  0.64  1.0
  Ru  Ru3  1  0.0  0.62  0.83  1.0

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