data_Sr4ScRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4ScRu
_chemical_formula_sum   'Sr4 Sc1 Ru1'
_cell_volume   217.06
_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
  Sr  Sr2  1  0.95  0.95  0.59  1.0
  Sr  Sr3  1  0.95  0.59  0.95  1.0
  Sr  Sr4  1  0.59  0.95  0.95  1.0
  Sr  Sr5  1  0.59  0.59  0.59  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.15  0.15  0.15  1.0

data_Sr4ScRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   16.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sr4ScRu
_chemical_formula_sum   'Sr12 Sc3 Ru3'
_cell_volume   651.18
_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
  Sr  Sr0  9  0.21  0.42  0.84  1.0
  Sr  Sr1  3  0.0  0.0  0.41  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.85  1.0

Sr Sr Sr Sr Sc Ru
Sr4ScRu crystallizes in the trigonal R3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted single-bond geometry to three equivalent Sr(2) and one Ru(1) atom. There are two shorter (3.73 Å) and one longer (4.24 Å) Sr(1)-Sr(2) bond length. The Sr(1)-Ru(1) bond length is 2.49 Å. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to nine equivalent Sr(1) and three equivalent Sc(1) atoms. All Sr(2)-Sc(1) bond lengths are 4.10 Å. Sc(1) is bonded in a distorted single-bond geometry to three equivalent Sr(2) and one Ru(1) atom. The Sc(1)-Ru(1) bond length is 2.56 Å. Ru(1) is bonded in a trigonal pyramidal geometry to three equivalent Sr(1) and one Sc(1) atom.