data_MgZrAlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrAlRu
_chemical_formula_sum   'Mg1 Zr1 Al1 Ru1'
_cell_volume   67.92
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.62  0.62  0.62  1.0
  Al  Al0  1  0.24  0.24  0.24  1.0
  Ru  Ru2  1  0.86  0.86  0.86  1.0

data_MgZrAlRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   11.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgZrAlRu
_chemical_formula_sum   'Mg3 Zr3 Al3 Ru3'
_cell_volume   203.75
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.38  1.0
  Al  Al2  3  0.0  0.0  0.76  1.0
  Ru  Ru3  3  0.0  0.0  0.14  1.0

Mg Zr Al Ru
MgZrRuAl crystallizes in the trigonal R3m space group. Mg(1) is bonded in a single-bond geometry to three equivalent Zr(1), one Ru(1), and four equivalent Al(1) atoms. All Mg(1)-Zr(1) bond lengths are 2.70 Å. The Mg(1)-Ru(1) bond length is 1.60 Å. There is one shorter (2.67 Å) and three longer (2.85 Å) Mg(1)-Al(1) bond lengths. Zr(1) is bonded in a 10-coordinate geometry to three equivalent Mg(1), four equivalent Ru(1), and three equivalent Al(1) atoms. There is one shorter (2.67 Å) and three longer (2.85 Å) Zr(1)-Ru(1) bond lengths. All Zr(1)-Al(1) bond lengths are 2.70 Å. Ru(1) is bonded in a distorted single-bond geometry to one Mg(1), four equivalent Zr(1), and three equivalent Al(1) atoms. All Ru(1)-Al(1) bond lengths are 2.70 Å. Al(1) is bonded in a 10-coordinate geometry to four equivalent Mg(1), three equivalent Zr(1), and three equivalent Ru(1) atoms.