data_HfTaSiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaSiOs
_chemical_formula_sum   'Hf1 Ta1 Si1 Os1'
_cell_volume   66.41
_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  0.61  0.61  0.61  1.0
  Ta  Ta1  1  0.82  0.82  0.82  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.21  0.21  0.21  1.0

data_HfTaSiOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   11.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTaSiOs
_chemical_formula_sum   'Hf3 Ta3 Si3 Os3'
_cell_volume   199.22
_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  0.39  1.0
  Ta  Ta1  3  0.0  0.0  0.18  1.0
  Si  Si2  3  0.0  0.0  0.0  1.0
  Os  Os3  3  0.0  0.0  0.79  1.0

Hf Ta Si Os
Hf Ta Si Os 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 + + + 1 3 + + o 1 3 + o + 1 3 o + + 2 3 o o o 2 3 o o - 2 3 - o o 2 3 o - o 
HfTaOsSi crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 7-coordinate geometry to one Ta(1), three equivalent Os(1), and three equivalent Si(1) atoms. The Hf(1)-Ta(1) bond length is 2.38 Å. All Hf(1)-Os(1) bond lengths are 2.71 Å. All Hf(1)-Si(1) bond lengths are 2.71 Å. Ta(1) is bonded in a 1-coordinate geometry to one Hf(1), three equivalent Os(1), and one Si(1) atom. All Ta(1)-Os(1) bond lengths are 2.71 Å. The Ta(1)-Si(1) bond length is 1.99 Å. Os(1) is bonded in a 7-coordinate geometry to three equivalent Hf(1), three equivalent Ta(1), and one Si(1) atom. The Os(1)-Si(1) bond length is 2.38 Å. Si(1) is bonded in a 5-coordinate geometry to three equivalent Hf(1), one Ta(1), and one Os(1) atom.