data_ScGe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   5.43
_cell_angle_alpha   101.22
_cell_angle_beta   101.22
_cell_angle_gamma   43.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGe2Ru
_chemical_formula_sum   'Sc1 Ge2 Ru1'
_cell_volume   68.37
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.82  0.0  0.58  1.0
  Ge  Ge1  1  0.13  0.0  0.73  1.0
  Ru  Ru2  1  0.47  0.0  0.65  1.0

data_ScGe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.35
_cell_length_c   5.43
_cell_angle_alpha   101.22
_cell_angle_beta   90.0
_cell_angle_gamma   111.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGe2Ru
_chemical_formula_sum   'Sc1 Ge2 Ru1'
_cell_volume   68.37
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.18  0.42  1.0
  Ge  Ge2  1  0.0  0.87  0.27  1.0
  Ru  Ru3  1  0.0  0.53  0.35  1.0

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