data_LiFeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   146.0
_cell_angle_beta   135.58
_cell_angle_gamma   57.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeRu
_chemical_formula_sum   'Li1 Fe1 Ru1'
_cell_volume   36.12
_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  0.29  1.0
  Fe  Fe0  1  0.0  0.0  0.88  1.0
  Ru  Ru2  1  0.0  0.0  0.75  1.0

data_LiFeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   3.43
_cell_length_c   4.53
_cell_angle_alpha   112.21
_cell_angle_beta   107.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeRu
_chemical_formula_sum   'Li1 Fe1 Ru1'
_cell_volume   36.12
_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  0.29  0.29  1.0
  Fe  Fe1  1  0.0  0.88  0.88  1.0
  Ru  Ru2  1  0.0  0.75  0.75  1.0

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