data_SrHfTiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfTiHg
_chemical_formula_sum   'Sr1 Hf1 Ti1 Hg1'
_cell_volume   97.73
_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
  Sr  Sr2  1  0.66  0.66  0.66  1.0
  Hf  Hf0  1  0.83  0.83  0.83  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.48  0.48  0.48  1.0

data_SrHfTiHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrHfTiHg
_chemical_formula_sum   'Sr3 Hf3 Ti3 Hg3'
_cell_volume   293.18
_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
  Sr  Sr0  3  0.0  0.0  0.34  1.0
  Hf  Hf1  3  0.0  0.0  0.17  1.0
  Ti  Ti2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.52  1.0

Sr Hf Ti Hg
Sr Hf Ti Hg 0 3 o o o 0 1 o o o 1 2 + + + 
SrHfTiHg crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 2-coordinate geometry to one Hf(1), three equivalent Ti(1), and one Hg(1) atom. The Sr(1)-Hf(1) bond length is 2.18 Å. All Sr(1)-Ti(1) bond lengths are 2.99 Å. The Sr(1)-Hg(1) bond length is 2.18 Å. Hf(1) is bonded to one Sr(1), one Ti(1), and three equivalent Hg(1) atoms to form distorted HfSrTiHg3 trigonal bipyramids that share corners with six equivalent Hf(1)SrTiHg3 trigonal bipyramids and corners with three equivalent Ti(1)Sr3Hf trigonal pyramids. The Hf(1)-Ti(1) bond length is 2.18 Å. All Hf(1)-Hg(1) bond lengths are 2.99 Å. Ti(1) is bonded to three equivalent Sr(1) and one Hf(1) atom to form distorted TiSr3Hf trigonal pyramids that share corners with three equivalent Hf(1)SrTiHg3 trigonal bipyramids and corners with six equivalent Ti(1)Sr3Hf trigonal pyramids. Hg(1) is bonded in a distorted single-bond geometry to one Sr(1) and three equivalent Hf(1) atoms.