data_Ca4CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4CuRu
_chemical_formula_sum   'Ca4 Cu1 Ru1'
_cell_volume   162.52
_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
  Ca  Ca0  1  0.41  0.26  0.26  1.0
  Ca  Ca1  1  0.26  0.26  0.41  1.0
  Ca  Ca2  1  0.26  0.41  0.26  1.0
  Ca  Ca3  1  0.41  0.41  0.41  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Ru  Ru5  1  0.17  0.17  0.17  1.0

data_Ca4CuRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   15.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4CuRu
_chemical_formula_sum   'Ca12 Cu3 Ru3'
_cell_volume   487.56
_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
  Ca  Ca0  9  0.05  0.1  0.69  1.0
  Ca  Ca1  3  0.0  0.0  0.59  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.83  1.0

Ca Ca Ca Ca Cu Ru
Ca Ca Ca Ca Cu Ru 0 2 o o o 0 1 o o o 0 3 o o o 0 4 + o o 0 5 o o o 1 2 o o o 1 3 o o o 1 4 o o + 1 5 o o o 2 3 o o o 2 4 o + o 2 5 o o o 4 5 o o o 
Ca4RuCu crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ru(1), and one Cu(1) atom. The Ca(1)-Ca(2) bond length is 1.57 Å. Both Ca(1)-Ca(1) bond lengths are 0.91 Å. The Ca(1)-Ru(1) bond length is 2.18 Å. The Ca(1)-Cu(1) bond length is 3.04 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ru(1) atoms. All Ca(2)-Ru(1) bond lengths are 3.80 Å. Ru(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), and one Cu(1) atom. The Ru(1)-Cu(1) bond length is 2.49 Å. Cu(1) is bonded in a trigonal pyramidal geometry to three equivalent Ca(1) and one Ru(1) atom.