data_ScReRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   3.98
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReRu2
_chemical_formula_sum   'Sc1 Re1 Ru2'
_cell_volume   63.1
_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  0.7  1.0
  Re  Re0  1  0.41  0.99  0.43  1.0
  Ru  Ru1  1  0.0  0.0  0.49  1.0
  Ru  Ru2  1  0.41  0.99  0.41  1.0

data_ScReRu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.82
_cell_length_b   3.98
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScReRu2
_chemical_formula_sum   'Sc1 Re1 Ru2'
_cell_volume   63.1
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.7  1.0
  Re  Re1  1  0.41  0.0  0.43  1.0
  Ru  Ru2  1  0.0  0.0  0.49  1.0
  Ru  Ru3  1  0.41  0.0  0.41  1.0

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