data_Cu2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2RuCl
_chemical_formula_sum   'Cu2 Ru1 Cl1'
_cell_volume   60.52
_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
  Cu  Cu1  1  0.67  0.67  0.67  1.0
  Cu  Cu2  1  0.56  0.56  0.56  1.0
  Ru  Ru3  1  0.12  0.12  0.12  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Cu2RuCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   10.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cu2RuCl
_chemical_formula_sum   'Cu6 Ru3 Cl3'
_cell_volume   181.57
_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
  Cu  Cu0  3  0.0  0.0  0.33  1.0
  Cu  Cu1  3  0.0  0.0  0.44  1.0
  Ru  Ru2  3  0.0  0.0  0.88  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Cu Cu Ru Cl
RuCu2Cl crystallizes in the trigonal R3m space group. Ru(1) is bonded in a single-bond geometry to three equivalent Cu(2) and one Cl(1) atom. All Ru(1)-Cu(2) bond lengths are 2.80 Å. The Ru(1)-Cl(1) bond length is 1.26 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Cu(2) and three equivalent Cl(1) atoms to form distorted corner-sharing CuCuCl3 trigonal pyramids. The Cu(1)-Cu(2) bond length is 1.26 Å. All Cu(1)-Cl(1) bond lengths are 2.55 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to three equivalent Ru(1), one Cu(1), and three equivalent Cl(1) atoms. All Cu(2)-Cl(1) bond lengths are 2.80 Å. Cl(1) is bonded in a single-bond geometry to one Ru(1), three equivalent Cu(1), and three equivalent Cu(2) atoms.