data_Mo5Os
_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   Mo5Os
_chemical_formula_sum   'Mo5 Os1'
_cell_volume   96.53
_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  0.73  0.56  0.56  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.56  0.73  0.56  1.0
  Mo  Mo3  1  0.56  0.56  0.73  1.0
  Mo  Mo4  1  0.73  0.73  0.73  1.0
  Os  Os5  1  0.46  0.46  0.46  1.0

data_Mo5Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mo5Os
_chemical_formula_sum   'Mo15 Os3'
_cell_volume   289.58
_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  9  0.06  0.94  0.39  1.0
  Mo  Mo1  3  0.0  0.0  -0.0  1.0
  Mo  Mo2  3  0.0  0.0  0.27  1.0
  Os  Os3  3  0.0  0.0  0.54  1.0

Mo Mo Mo Mo Mo Os
Mo Mo Mo Mo Mo Os 0 3 o o o 0 2 o o o 0 1 + + o 0 1 + o + 0 4 o o o 0 5 o o o 1 4 - - - 1 4 - - o 1 4 - o - 1 4 o - - 1 2 - - o 1 2 o - - 1 3 - o - 1 3 o - - 1 5 - o o 1 5 o - o 1 5 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 
Mo5Os crystallizes in the trigonal R3m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Mo(3), two equivalent Mo(1), two equivalent Mo(2), and two equivalent Os(1) atoms. The Mo(1)-Mo(3) bond length is 1.50 Å. Both Mo(1)-Mo(1) bond lengths are 0.87 Å. Both Mo(1)-Mo(2) bond lengths are 2.84 Å. There is one shorter (1.98 Å) and one longer (3.37 Å) Mo(1)-Os(1) bond length. In the second Mo site, Mo(2) is bonded in a 13-coordinate geometry to four equivalent Mo(3), six equivalent Mo(1), and three equivalent Os(1) atoms. There are three shorter (3.06 Å) and one longer (3.47 Å) Mo(2)-Mo(3) bond length. All Mo(2)-Os(1) bond lengths are 3.38 Å. In the third Mo site, Mo(3) is bonded in a 3-coordinate geometry to three equivalent Mo(1), four equivalent Mo(2), and three equivalent Os(1) atoms. All Mo(3)-Os(1) bond lengths are 3.10 Å. Os(1) is bonded in a 12-coordinate geometry to three equivalent Mo(2), three equivalent Mo(3), and six equivalent Mo(1) atoms.