data_ScRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   146.64
_cell_angle_beta   129.34
_cell_angle_gamma   62.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu2Se
_chemical_formula_sum   'Sc1 Ru2 Se1'
_cell_volume   63.54
_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  0.53  0.0  0.51  1.0
  Ru  Ru1  1  0.0  0.28  0.05  1.0
  Se  Se3  1  0.0  0.0  0.56  1.0

data_ScRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.56
_cell_length_c   5.32
_cell_angle_alpha   115.33
_cell_angle_beta   106.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu2Se
_chemical_formula_sum   'Sc1 Ru2 Se1'
_cell_volume   63.54
_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  0.0  0.51  0.98  1.0
  Ru  Ru2  1  0.72  0.78  0.78  1.0
  Se  Se3  1  0.0  0.56  0.56  1.0

Sc Ru Ru Se
Sc Ru Ru Se 0 2 o o o 0 1 o o o 0 1 - o - 1 3 + o o 1 2 + o + 2 3 o o - 
ScRu2Se crystallizes in the triclinic P1 space group. Sc(1) is bonded in a distorted single-bond geometry to one Ru(2) and two equivalent Ru(1) atoms. The Sc(1)-Ru(2) bond length is 1.25 Å. There is one shorter (2.19 Å) and one longer (2.37 Å) Sc(1)-Ru(1) bond length. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 5-coordinate geometry to two equivalent Sc(1), one Ru(2), and two equivalent Se(1) atoms. The Ru(1)-Ru(2) bond length is 2.00 Å. There is one shorter (2.34 Å) and one longer (3.00 Å) Ru(1)-Se(1) bond length. In the second Ru site, Ru(2) is bonded in a 1-coordinate geometry to one Sc(1), one Ru(1), and two equivalent Se(1) atoms. There is one shorter (1.60 Å) and one longer (2.17 Å) Ru(2)-Se(1) bond length. Se(1) is bonded in a 2-coordinate geometry to two equivalent Ru(1) and two equivalent Ru(2) atoms.