data_MoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoOs2
_chemical_formula_sum   'Mo2 Os4'
_cell_volume   93.79
_cell_formula_units_Z   2
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  0.8  0.8  0.8  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.51  0.7  0.7  1.0
  Os  Os3  1  0.7  0.51  0.7  1.0
  Os  Os4  1  0.7  0.7  0.51  1.0
  Os  Os5  1  0.51  0.51  0.51  1.0

data_MoOs2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MoOs2
_chemical_formula_sum   'Mo6 Os12'
_cell_volume   281.36
_cell_formula_units_Z   6
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
  Mo  Mo1  3  0.0  0.0  0.2  1.0
  Os  Os2  9  0.13  0.07  0.36  1.0
  Os  Os3  3  0.0  0.0  0.49  1.0

Mo Mo Os Os Os Os
Mo Mo Os Os Os Os 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 1 4 - - o 1 3 - o - 1 2 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 4 5 o o o 
MoOs2 crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to one Mo(2), three equivalent Os(1), and three equivalent Os(2) atoms. The Mo(1)-Mo(2) bond length is 2.46 Å. All Mo(1)-Os(1) bond lengths are 2.13 Å. All Mo(1)-Os(2) bond lengths are 2.98 Å. In the second Mo site, Mo(2) is bonded in a distorted trigonal pyramidal geometry to one Mo(1) and three equivalent Os(1) atoms. All Mo(2)-Os(1) bond lengths are 2.39 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Os(2), and two equivalent Os(1) atoms. The Os(1)-Os(2) bond length is 1.74 Å. Both Os(1)-Os(1) bond lengths are 1.00 Å. In the second Os site, Os(2) is bonded in a 6-coordinate geometry to three equivalent Mo(1) and three equivalent Os(1) atoms.