data_ScReRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   4.63
_cell_angle_alpha   104.75
_cell_angle_beta   104.75
_cell_angle_gamma   33.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReRu2
_chemical_formula_sum   'Sc1 Re1 Ru2'
_cell_volume   62.15
_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  0.19  0.0  0.45  1.0
  Re  Re0  1  0.8  0.0  0.86  1.0
  Ru  Ru1  1  0.5  0.0  0.25  1.0
  Ru  Ru2  1  0.64  0.0  0.14  1.0

data_ScReRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.63
_cell_length_c   5.01
_cell_angle_alpha   104.75
_cell_angle_beta   106.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReRu2
_chemical_formula_sum   'Sc1 Re1 Ru2'
_cell_volume   62.15
_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  0.45  0.19  1.0
  Re  Re1  1  0.0  0.86  0.8  1.0
  Ru  Ru2  1  0.0  0.14  0.64  1.0
  Ru  Ru3  1  0.0  0.25  0.5  1.0

Sc Re Ru Ru