data_FeGeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   146.46
_cell_angle_beta   128.89
_cell_angle_gamma   62.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeGeRu2
_chemical_formula_sum   'Fe1 Ge1 Ru2'
_cell_volume   53.99
_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  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.3  1.0
  Ru  Ru2  1  0.45  0.0  0.34  1.0
  Ru  Ru3  1  0.0  0.17  0.95  1.0

data_FeGeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.34
_cell_length_c   5.02
_cell_angle_alpha   115.56
_cell_angle_beta   106.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeGeRu2
_chemical_formula_sum   'Fe1 Ge1 Ru2'
_cell_volume   53.99
_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  0.0  1.0
  Ge  Ge1  1  0.7  0.7  0.7  1.0
  Ru  Ru2  1  0.05  0.21  0.21  1.0
  Ru  Ru3  1  0.11  0.66  0.11  1.0

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