data_YMgScRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgScRu
_chemical_formula_sum   'Y1 Mg1 Sc1 Ru1'
_cell_volume   82.85
_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
  Y  Y3  1  0.19  0.19  0.19  1.0
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.73  0.73  0.73  1.0
  Ru  Ru1  1  0.46  0.46  0.46  1.0

data_YMgScRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YMgScRu
_chemical_formula_sum   'Y3 Mg3 Sc3 Ru3'
_cell_volume   248.54
_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
  Y  Y0  3  0.0  0.0  0.81  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Sc  Sc2  3  0.0  0.0  0.27  1.0
  Ru  Ru3  3  0.0  0.0  0.54  1.0

Y Mg Sc Ru
MgYScRu crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted single-bond geometry to one Y(1), four equivalent Sc(1), and three equivalent Ru(1) atoms. The Mg(1)-Y(1) bond length is 2.28 Å. There are three shorter (2.93 Å) and one longer (3.24 Å) Mg(1)-Sc(1) bond length. All Mg(1)-Ru(1) bond lengths are 3.21 Å. Y(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Sc(1), and four equivalent Ru(1) atoms. All Y(1)-Sc(1) bond lengths are 3.21 Å. There are three shorter (2.93 Å) and one longer (3.24 Å) Y(1)-Ru(1) bond length. Sc(1) is bonded in a 11-coordinate geometry to four equivalent Mg(1), three equivalent Y(1), and four equivalent Ru(1) atoms. There are three shorter (2.93 Å) and one longer (3.24 Å) Sc(1)-Ru(1) bond length. Ru(1) is bonded in a 11-coordinate geometry to three equivalent Mg(1), four equivalent Y(1), and four equivalent Sc(1) atoms.