data_NaCaRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaRu4
_chemical_formula_sum   'Na1 Ca1 Ru4'
_cell_volume   106.76
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.65  0.65  0.65  1.0
  Ru  Ru2  1  0.71  0.71  0.82  1.0
  Ru  Ru3  1  0.71  0.82  0.71  1.0
  Ru  Ru4  1  0.82  0.71  0.71  1.0
  Ru  Ru5  1  0.82  0.82  0.82  1.0

data_NaCaRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   13.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaCaRu4
_chemical_formula_sum   'Na3 Ca3 Ru12'
_cell_volume   320.27
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.35  1.0
  Ru  Ru2  9  0.04  0.08  0.25  1.0
  Ru  Ru3  3  0.0  0.0  0.18  1.0

Na Ca Ru Ru Ru Ru
Ru(Na)CaRu3 is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CaRu3 clusters and three Ru(Na) clusters. In each CaRu3 cluster, Ca(1) is bonded in a 3-coordinate geometry to three equivalent Ru(1) atoms. All Ca(1)-Ru(1) bond lengths are 1.33 Å. Ru(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Ru(1) atoms. Both Ru(1)-Ru(1) bond lengths are 0.61 Å. In each Ru(Na) cluster, Na(1) is bonded in a single-bond geometry to one Ru(2) atom. The Na(1)-Ru(2) bond length is 2.32 Å. Ru(2) is bonded in a distorted single-bond geometry to one Na(1) atom.