data_SrAlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAlHg
_chemical_formula_sum   'Sr1 Al1 Hg1'
_cell_volume   91.0
_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  0.36  0.36  0.36  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.79  0.79  0.79  1.0

data_SrAlHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrAlHg
_chemical_formula_sum   'Sr3 Al3 Hg3'
_cell_volume   273.01
_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  0.64  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Hg  Hg2  3  0.0  0.0  0.21  1.0

Sr Al Hg
Sr Al Hg 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 2 - - o 1 2 o - - 1 2 - o - 
SrHgAl is half-Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded in a hexagonal planar geometry to three equivalent Hg(1) and three equivalent Al(1) atoms. All Sr(1)-Hg(1) bond lengths are 3.15 Å. All Sr(1)-Al(1) bond lengths are 2.93 Å. Hg(1) is bonded to three equivalent Sr(1) and one Al(1) atom to form distorted HgSr3Al tetrahedra that share corners with six equivalent Hg(1)Sr3Al tetrahedra, corners with three equivalent Al(1)Sr3Hg trigonal pyramids, and edges with three equivalent Al(1)Sr3Hg trigonal pyramids. The Hg(1)-Al(1) bond length is 2.66 Å. Al(1) is bonded to three equivalent Sr(1) and one Hg(1) atom to form distorted AlSr3Hg trigonal pyramids that share corners with three equivalent Hg(1)Sr3Al tetrahedra, corners with six equivalent Al(1)Sr3Hg trigonal pyramids, and edges with three equivalent Hg(1)Sr3Al tetrahedra.