data_CdRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRu2Se
_chemical_formula_sum   'Cd1 Ru2 Se1'
_cell_volume   66.52
_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
  Cd  Cd0  1  0.82  0.82  0.82  1.0
  Ru  Ru1  1  0.61  0.61  0.61  1.0
  Ru  Ru2  1  0.22  0.22  0.22  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_CdRu2Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   11.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdRu2Se
_chemical_formula_sum   'Cd3 Ru6 Se3'
_cell_volume   199.56
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Cd  Cd0  3  0.0  0.0  0.18  1.0
  Ru  Ru1  3  0.0  0.0  0.39  1.0
  Ru  Ru2  3  0.0  0.0  0.78  1.0
  Se  Se3  3  0.0  0.0  -0.0  1.0

Cd Ru Ru Se
Ru2CdSe crystallizes in the trigonal R3m space group. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 10-coordinate geometry to three equivalent Ru(2), four equivalent Cd(1), and three equivalent Se(1) atoms. All Ru(1)-Ru(2) bond lengths are 2.71 Å. There is one shorter (2.41 Å) and three longer (2.93 Å) Ru(1)-Cd(1) bond lengths. All Ru(1)-Se(1) bond lengths are 2.71 Å. In the second Ru site, Ru(2) is bonded in a 10-coordinate geometry to three equivalent Ru(1), three equivalent Cd(1), and four equivalent Se(1) atoms. All Ru(2)-Cd(1) bond lengths are 2.71 Å. There is one shorter (2.41 Å) and three longer (2.93 Å) Ru(2)-Se(1) bond lengths. Cd(1) is bonded in a 1-coordinate geometry to three equivalent Ru(2), four equivalent Ru(1), and one Se(1) atom. The Cd(1)-Se(1) bond length is 1.96 Å. Se(1) is bonded in a distorted single-bond geometry to three equivalent Ru(1), four equivalent Ru(2), and one Cd(1) atom.