data_HfMgOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgOs
_chemical_formula_sum   'Hf1 Mg1 Os1'
_cell_volume   62.31
_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  0.15  0.15  0.15  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.57  0.57  0.57  1.0

data_HfMgOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   10.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfMgOs
_chemical_formula_sum   'Hf3 Mg3 Os3'
_cell_volume   186.93
_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  0.85  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Os  Os2  3  0.0  0.0  0.43  1.0

Hf Mg Os
Hf Mg Os 0 1 o o o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o - - 1 2 - o - 1 2 - - o 
MgHfOs crystallizes in the trigonal R3m space group. Mg(1) is bonded to one Hf(1) and three equivalent Os(1) atoms to form MgHfOs3 tetrahedra that share corners with three equivalent Hf(1)MgOs3 tetrahedra, corners with six equivalent Mg(1)HfOs3 tetrahedra, and edges with three equivalent Hf(1)MgOs3 tetrahedra. The Mg(1)-Hf(1) bond length is 1.60 Å. All Mg(1)-Os(1) bond lengths are 2.76 Å. Hf(1) is bonded to one Mg(1) and three equivalent Os(1) atoms to form HfMgOs3 tetrahedra that share corners with three equivalent Mg(1)HfOs3 tetrahedra, corners with six equivalent Hf(1)MgOs3 tetrahedra, and edges with three equivalent Mg(1)HfOs3 tetrahedra. All Hf(1)-Os(1) bond lengths are 2.76 Å. Os(1) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Hf(1) atoms.