data_MoRu4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRu4Br
_chemical_formula_sum   'Mo1 Ru4 Br1'
_cell_volume   96.67
_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  Mo1  1  0.82  0.82  0.82  1.0
  Ru  Ru2  1  0.73  0.73  0.55  1.0
  Ru  Ru3  1  0.73  0.55  0.73  1.0
  Ru  Ru4  1  0.55  0.73  0.73  1.0
  Ru  Ru5  1  0.55  0.55  0.55  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_MoRu4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MoRu4Br
_chemical_formula_sum   'Mo3 Ru12 Br3'
_cell_volume   290.02
_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  0.18  1.0
  Ru  Ru1  9  0.12  0.06  0.33  1.0
  Ru  Ru2  3  0.0  0.0  0.45  1.0
  Br  Br3  3  0.0  0.0  -0.0  1.0

Mo Ru Ru Ru Ru Br
MoRu4Br crystallizes in the trigonal R3m space group. Mo(1) is bonded in a distorted single-bond geometry to three equivalent Ru(1), three equivalent Ru(2), and one Br(1) atom. All Mo(1)-Ru(1) bond lengths are 1.95 Å. All Mo(1)-Ru(2) bond lengths are 3.08 Å. The Mo(1)-Br(1) bond length is 2.25 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 5-coordinate geometry to one Mo(1), one Ru(2), two equivalent Ru(1), and one Br(1) atom. The Ru(1)-Ru(2) bond length is 1.63 Å. Both Ru(1)-Ru(1) bond lengths are 0.94 Å. The Ru(1)-Br(1) bond length is 2.43 Å. In the second Ru site, Ru(2) is bonded in a 6-coordinate geometry to three equivalent Mo(1) and three equivalent Ru(1) atoms. Br(1) is bonded in a trigonal pyramidal geometry to one Mo(1) and three equivalent Ru(1) atoms.