data_MgAs4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAs4Ru
_chemical_formula_sum   'Mg1 As4 Ru1'
_cell_volume   115.33
_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  Mg4  1  0.0  0.0  0.0  1.0
  As  As0  1  0.9  0.9  0.83  1.0
  As  As1  1  0.9  0.83  0.9  1.0
  As  As2  1  0.83  0.9  0.9  1.0
  As  As3  1  0.83  0.83  0.83  1.0
  Ru  Ru5  1  0.93  0.93  0.93  1.0

data_MgAs4Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   13.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgAs4Ru
_chemical_formula_sum   'Mg3 As12 Ru3'
_cell_volume   345.98
_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
  As  As1  9  0.05  0.02  0.12  1.0
  As  As2  3  0.0  0.0  0.17  1.0
  Ru  Ru3  3  0.0  0.0  0.07  1.0

Mg As As As As Ru
Mg As As As As Ru 0 5 - - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
MgRu(As)4 is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three As clusters and three MgRu clusters. In each As cluster, there are two inequivalent As sites. In the first As site, As(1) is bonded in a 2-coordinate geometry to one As(2) and two equivalent As(1) atoms. The As(1)-As(2) bond length is 0.68 Å. Both As(1)-As(1) bond lengths are 0.39 Å. In the second As site, As(2) is bonded in a 3-coordinate geometry to three equivalent As(1) atoms. In each MgRu cluster, Mg(1) is bonded in a single-bond geometry to one Ru(1) atom. The Mg(1)-Ru(1) bond length is 0.91 Å. Ru(1) is bonded in a single-bond geometry to one Mg(1) atom.