data_CaNdRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNdRu2
_chemical_formula_sum   'Ca1 Nd1 Ru2'
_cell_volume   81.95
_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  0.0  0.0  0.0  1.0
  Nd  Nd1  1  0.45  0.45  0.45  1.0
  Ru  Ru2  1  0.17  0.17  0.17  1.0
  Ru  Ru3  1  0.72  0.72  0.72  1.0

data_CaNdRu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNdRu2
_chemical_formula_sum   'Ca3 Nd3 Ru6'
_cell_volume   245.84
_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  3  0.0  0.0  0.0  1.0
  Nd  Nd1  3  0.0  0.0  0.55  1.0
  Ru  Ru2  3  0.0  0.0  0.28  1.0
  Ru  Ru3  3  0.0  0.0  0.83  1.0

Ca Nd Ru Ru
Ca Nd Ru Ru 0 2 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 0 3 - - - 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 o - - 2 3 - o - 2 3 - - o 
CaNdRu2 is Heusler structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to one Ru(1) and four equivalent Ru(2) atoms. The Ca(1)-Ru(1) bond length is 2.04 Å. There are three shorter (2.90 Å) and one longer (3.30 Å) Ca(1)-Ru(2) bond length. Nd(1) is bonded in a 8-coordinate geometry to four equivalent Ru(1) and four equivalent Ru(2) atoms. There are three shorter (2.90 Å) and one longer (3.30 Å) Nd(1)-Ru(1) bond length. There are three shorter (2.90 Å) and one longer (3.30 Å) Nd(1)-Ru(2) bond length. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a distorted single-bond geometry to one Ca(1) and four equivalent Nd(1) atoms. In the second Ru site, Ru(2) is bonded in a distorted body-centered cubic geometry to four equivalent Ca(1) and four equivalent Nd(1) atoms.