data_ZrCrRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrRu4
_chemical_formula_sum   'Zr1 Cr1 Ru4'
_cell_volume   94.03
_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
  Zr  Zr5  1  0.41  0.41  0.41  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.51  0.51  0.7  1.0
  Ru  Ru2  1  0.51  0.7  0.51  1.0
  Ru  Ru3  1  0.7  0.51  0.51  1.0
  Ru  Ru4  1  0.7  0.7  0.7  1.0

data_ZrCrRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrCrRu4
_chemical_formula_sum   'Zr3 Cr3 Ru12'
_cell_volume   282.09
_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
  Zr  Zr0  3  0.0  0.0  0.59  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  9  0.06  0.13  0.42  1.0
  Ru  Ru3  3  0.0  0.0  0.3  1.0

Zr Cr Ru Ru Ru Ru
Zr Cr Ru Ru Ru Ru 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + o o 0 1 o + o 0 1 o o + 1 5 - - o 1 5 - o - 1 5 o - - 1 4 - - o 1 4 - o - 1 3 - - o 1 3 o - - 1 2 - o - 1 2 o - - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
ZrCrRu4 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 12-coordinate geometry to three equivalent Cr(1), three equivalent Ru(2), and six equivalent Ru(1) atoms. All Zr(1)-Cr(1) bond lengths are 3.11 Å. All Zr(1)-Ru(2) bond lengths are 3.00 Å. There are three shorter (2.12 Å) and three longer (3.19 Å) Zr(1)-Ru(1) bond lengths. Cr(1) is bonded to three equivalent Zr(1), three equivalent Ru(2), and six equivalent Ru(1) atoms to form distorted face-sharing CrZr3Ru9 cuboctahedra. All Cr(1)-Ru(2) bond lengths are 2.98 Å. All Cr(1)-Ru(1) bond lengths are 2.93 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1), three equivalent Cr(1), and three equivalent Ru(1) atoms. All Ru(2)-Ru(1) bond lengths are 1.67 Å. In the second Ru site, Ru(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1), two equivalent Cr(1), one Ru(2), and two equivalent Ru(1) atoms. Both Ru(1)-Ru(1) bond lengths are 0.97 Å.