data_MoP4Ru
_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   MoP4Ru
_chemical_formula_sum   'Mo1 P4 Ru1'
_cell_volume   82.62
_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
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.32  0.32  0.59  1.0
  P  P2  1  0.32  0.59  0.32  1.0
  P  P3  1  0.59  0.32  0.32  1.0
  P  P4  1  0.59  0.59  0.59  1.0
  Ru  Ru5  1  0.19  0.19  0.19  1.0

data_MoP4Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MoP4Ru
_chemical_formula_sum   'Mo3 P12 Ru3'
_cell_volume   247.86
_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
  Mo  Mo0  3  0.0  0.0  0.0  1.0
  P  P1  9  0.09  0.18  0.59  1.0
  P  P2  3  0.0  0.0  0.41  1.0
  Ru  Ru3  3  0.0  0.0  0.81  1.0

Mo P P P P Ru
MoRuP4 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 4-coordinate geometry to one Ru(1), three equivalent P(1), and three equivalent P(2) atoms. The Mo(1)-Ru(1) bond length is 2.22 Å. All Mo(1)-P(1) bond lengths are 2.26 Å. All Mo(1)-P(2) bond lengths are 2.96 Å. Ru(1) is bonded in a 4-coordinate geometry to one Mo(1), three equivalent P(2), and six equivalent P(1) atoms. All Ru(1)-P(2) bond lengths are 2.96 Å. There are three shorter (2.42 Å) and three longer (2.82 Å) Ru(1)-P(1) bond lengths. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 6-coordinate geometry to one Mo(1), two equivalent Ru(1), one P(2), and two equivalent P(1) atoms. The P(1)-P(2) bond length is 2.29 Å. Both P(1)-P(1) bond lengths are 1.32 Å. In the second P site, P(2) is bonded in a 9-coordinate geometry to three equivalent Mo(1), three equivalent Ru(1), and three equivalent P(1) atoms.