data_HfMoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMoOs
_chemical_formula_sum   'Hf1 Mo1 Os1'
_cell_volume   59.87
_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
  Hf  Hf0  1  0.55  0.55  0.55  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.11  0.11  0.11  1.0

data_HfMoOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   10.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfMoOs
_chemical_formula_sum   'Hf3 Mo3 Os3'
_cell_volume   179.61
_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
  Hf  Hf0  3  0.0  0.0  0.45  1.0
  Mo  Mo1  3  0.0  0.0  -0.0  1.0
  Os  Os2  3  0.0  0.0  0.89  1.0

Hf Mo Os
Hf Mo Os 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 
HfMoOs crystallizes in the trigonal R3m space group. Hf(1) is bonded to three equivalent Mo(1) and three equivalent Os(1) atoms to form distorted HfMo3Os3 octahedra that share corners with three equivalent Mo(1)Hf3Os tetrahedra, corners with three equivalent Os(1)Hf3Mo tetrahedra, and edges with six equivalent Hf(1)Mo3Os3 octahedra. All Hf(1)-Mo(1) bond lengths are 2.82 Å. All Hf(1)-Os(1) bond lengths are 2.82 Å. Mo(1) is bonded to three equivalent Hf(1) and one Os(1) atom to form distorted MoHf3Os tetrahedra that share corners with three equivalent Hf(1)Mo3Os3 octahedra, corners with three equivalent Os(1)Hf3Mo tetrahedra, corners with six equivalent Mo(1)Hf3Os tetrahedra, and edges with three equivalent Os(1)Hf3Mo tetrahedra. The corner-sharing octahedral tilt angles are 64°. The Mo(1)-Os(1) bond length is 1.13 Å. Os(1) is bonded to three equivalent Hf(1) and one Mo(1) atom to form distorted OsHf3Mo tetrahedra that share corners with three equivalent Hf(1)Mo3Os3 octahedra, corners with three equivalent Mo(1)Hf3Os tetrahedra, corners with six equivalent Os(1)Hf3Mo tetrahedra, and edges with three equivalent Mo(1)Hf3Os tetrahedra. The corner-sharing octahedral tilt angles are 64°.