data_Sc2CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   3.23
_cell_angle_alpha   91.76
_cell_angle_beta   91.76
_cell_angle_gamma   91.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CuRu
_chemical_formula_sum   'Sc2 Cu1 Ru1'
_cell_volume   66.68
_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  0.51  0.64  0.61  1.0
  Sc  Sc3  1  0.51  0.36  0.61  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.16  0.0  0.0  1.0

data_Sc2CuRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.23
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   91.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2CuRu
_chemical_formula_sum   'Sc2 Cu1 Ru1'
_cell_volume   66.75
_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  2  0.61  0.36  0.51  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.16  1.0

Sc Sc Cu Ru
Sc Sc Cu Ru 0 1 o o o 2 3 o o o 
Sc2RuCu crystallizes in the monoclinic Pm space group. Sc(1) is bonded in a 4-coordinate geometry to one Sc(1), two equivalent Ru(1), and one Cu(1) atom. The Sc(1)-Sc(1) bond length is 1.23 Å. There is one shorter (2.64 Å) and one longer (3.00 Å) Sc(1)-Ru(1) bond length. The Sc(1)-Cu(1) bond length is 3.02 Å. Ru(1) is bonded in a distorted single-bond geometry to four equivalent Sc(1) and one Cu(1) atom. The Ru(1)-Cu(1) bond length is 0.73 Å. Cu(1) is bonded in a single-bond geometry to two equivalent Sc(1) and one Ru(1) atom.