data_Sc2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   3.3
_cell_angle_alpha   92.29
_cell_angle_beta   92.29
_cell_angle_gamma   94.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2RuSe
_chemical_formula_sum   'Sc2 Ru1 Se1'
_cell_volume   71.89
_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  Sc1  1  0.5  0.29  0.65  1.0
  Sc  Sc2  1  0.5  0.71  0.65  1.0
  Ru  Ru0  1  0.19  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Sc2RuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   94.02
_cell_angle_beta   92.29
_cell_angle_gamma   92.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2RuSe
_chemical_formula_sum   'Sc2 Ru1 Se1'
_cell_volume   71.89
_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  0.65  0.5  0.29  1.0
  Sc  Sc1  1  0.65  0.5  0.71  1.0
  Ru  Ru2  1  0.0  0.19  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sc Sc Ru Se
Sc Sc Ru Se 0 2 o o + 0 1 o o o 1 2 o + + 2 3 o o o 
Sc2RuSe crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to one Sc(2), two equivalent Ru(1), and one Se(1) atom. The Sc(1)-Sc(2) bond length is 1.96 Å. There is one shorter (2.29 Å) and one longer (2.79 Å) Sc(1)-Ru(1) bond length. The Sc(1)-Se(1) bond length is 3.01 Å. In the second Sc site, Sc(2) is bonded in a 4-coordinate geometry to one Sc(1), two equivalent Ru(1), and one Se(1) atom. There is one shorter (2.36 Å) and one longer (2.97 Å) Sc(2)-Ru(1) bond length. The Sc(2)-Se(1) bond length is 2.81 Å. Ru(1) is bonded in a 1-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and one Se(1) atom. The Ru(1)-Se(1) bond length is 0.88 Å. Se(1) is bonded in a distorted single-bond geometry to one Sc(1), one Sc(2), and one Ru(1) atom.