data_CrRuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   4.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRuCl
_chemical_formula_sum   'Cr1 Ru1 Cl1'
_cell_volume   45.85
_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
  Cr  Cr1  1  0.26  0.26  0.26  1.0
  Ru  Ru2  1  0.84  0.84  0.84  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_CrRuCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrRuCl
_chemical_formula_sum   'Cr3 Ru3 Cl3'
_cell_volume   137.56
_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
  Cr  Cr0  3  0.0  0.0  0.74  1.0
  Ru  Ru1  3  0.0  0.0  0.16  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Cr Ru Cl
Cr Ru Cl 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - - o 0 1 - o - 0 1 o - - 1 2 + + + 
CrRuCl is half-Heusler structured and crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 7-coordinate geometry to three equivalent Ru(1) and four equivalent Cl(1) atoms. All Cr(1)-Ru(1) bond lengths are 2.47 Å. There are three shorter (2.43 Å) and one longer (2.57 Å) Cr(1)-Cl(1) bond length. Ru(1) is bonded in a single-bond geometry to three equivalent Cr(1) and one Cl(1) atom. The Ru(1)-Cl(1) bond length is 1.57 Å. Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cr(1) and one Ru(1) atom.