data_LiFe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   4.37
_cell_angle_alpha   128.44
_cell_angle_beta   128.44
_cell_angle_gamma   75.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2Ru
_chemical_formula_sum   'Li1 Fe2 Ru1'
_cell_volume   49.9
_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  Li2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.9  0.72  1.0
  Fe  Fe1  1  0.9  0.0  0.72  1.0
  Ru  Ru3  1  0.0  0.0  0.45  1.0

data_LiFe2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   127.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiFe2Ru
_chemical_formula_sum   'Li2 Fe4 Ru2'
_cell_volume   99.81
_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
  Fe  Fe1  4  0.23  0.05  0.18  1.0
  Ru  Ru2  2  0.05  0.5  0.55  1.0

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