data_CrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRu2
_chemical_formula_sum   'Cr2 Ru4'
_cell_volume   91.89
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.79  0.79  0.79  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.48  0.69  0.69  1.0
  Ru  Ru3  1  0.69  0.48  0.69  1.0
  Ru  Ru4  1  0.69  0.69  0.48  1.0
  Ru  Ru5  1  0.48  0.48  0.48  1.0

data_CrRu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrRu2
_chemical_formula_sum   'Cr6 Ru12'
_cell_volume   275.68
_cell_formula_units_Z   6
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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Cr  Cr1  3  0.0  0.0  0.21  1.0
  Ru  Ru2  9  0.14  0.07  0.38  1.0
  Ru  Ru3  3  0.0  0.0  0.52  1.0

Cr Cr Ru Ru Ru Ru
Cr Cr Ru Ru Ru Ru 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 1 4 - - o 1 3 - o - 1 2 o - - 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
CrRu2 crystallizes in the trigonal R3m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 10-coordinate geometry to one Cr(2), three equivalent Ru(2), and six equivalent Ru(1) atoms. The Cr(1)-Cr(2) bond length is 2.60 Å. All Cr(1)-Ru(2) bond lengths are 2.93 Å. There are three shorter (2.25 Å) and three longer (3.04 Å) Cr(1)-Ru(1) bond lengths. In the second Cr site, Cr(2) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), three equivalent Ru(1), and three equivalent Ru(2) atoms. All Cr(2)-Ru(1) bond lengths are 2.39 Å. All Cr(2)-Ru(2) bond lengths are 3.43 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 6-coordinate geometry to one Cr(2), two equivalent Cr(1), one Ru(2), and two equivalent Ru(1) atoms. The Ru(1)-Ru(2) bond length is 1.84 Å. Both Ru(1)-Ru(1) bond lengths are 1.06 Å. In the second Ru site, Ru(2) is bonded in a 9-coordinate geometry to three equivalent Cr(1), three equivalent Cr(2), and three equivalent Ru(1) atoms.