data_HfScInRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScInRu
_chemical_formula_sum   'Hf1 Sc1 In1 Ru1'
_cell_volume   74.26
_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
  Hf  Hf0  1  0.67  0.67  0.67  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.34  0.34  0.34  1.0

data_HfScInRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   11.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfScInRu
_chemical_formula_sum   'Hf3 Sc3 In3 Ru3'
_cell_volume   222.77
_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
  Hf  Hf0  3  0.0  0.0  0.33  1.0
  Sc  Sc1  3  0.0  0.0  1.0  1.0
  In  In2  3  0.0  0.0  1.0  1.0
  Ru  Ru3  3  0.0  0.0  0.66  1.0

Hf Sc In Ru 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o - 2 3 o - o 2 3 - o o 
ScHfRuIn crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to three equivalent Ru(1) and one In(1) atom. All Sc(1)-Ru(1) bond lengths are 2.72 Å. The Sc(1)-In(1) bond length is 0.05 Å. Hf(1) is bonded in a distorted trigonal planar geometry to four equivalent Ru(1) atoms. There are three shorter (2.72 Å) and one longer (3.84 Å) Hf(1)-Ru(1) bond length. Ru(1) is bonded in a 10-coordinate geometry to three equivalent Sc(1), four equivalent Hf(1), and three equivalent In(1) atoms. All Ru(1)-In(1) bond lengths are 2.72 Å. In(1) is bonded in a single-bond geometry to one Sc(1) and three equivalent Ru(1) atoms.