data_ScRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.63
_cell_length_c   2.81
_cell_angle_alpha   82.22
_cell_angle_beta   73.76
_cell_angle_gamma   24.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu2
_chemical_formula_sum   'Sc1 Ru2'
_cell_volume   47.44
_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  Sc2  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.59  0.32  0.61  1.0
  Ru  Ru1  1  0.59  0.32  0.27  1.0

data_ScRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   6.63
_cell_angle_alpha   97.78
_cell_angle_beta   97.78
_cell_angle_gamma   111.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu2
_chemical_formula_sum   'Sc1 Ru2'
_cell_volume   47.44
_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
  Ru  Ru1  1  0.32  0.18  0.91  1.0
  Ru  Ru2  1  0.32  0.52  0.91  1.0

Sc Ru Ru
Sc Ru Ru 0 2 - o o 1 2 o o o 