data_FeGe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   3.7
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeGe2Ru
_chemical_formula_sum   'Fe1 Ge2 Ru1'
_cell_volume   55.3
_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
  Fe  Fe0  1  0.0  0.0  0.11  1.0
  Ge  Ge1  1  0.44  0.85  0.94  1.0
  Ge  Ge2  1  0.0  0.0  0.46  1.0
  Ru  Ru3  1  0.44  0.85  0.4  1.0

data_FeGe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   3.7
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeGe2Ru
_chemical_formula_sum   'Fe1 Ge2 Ru1'
_cell_volume   55.3
_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
  Fe  Fe0  1  0.0  0.0  0.11  1.0
  Ge  Ge1  1  0.0  0.0  0.46  1.0
  Ge  Ge2  1  0.44  0.85  0.94  1.0
  Ru  Ru3  1  0.44  0.85  0.4  1.0

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