data_BaScHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScHg2
_chemical_formula_sum   'Ba1 Sc1 Hg2'
_cell_volume   112.6
_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
  Ba  Ba0  1  0.92  0.92  0.92  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.75  0.75  0.75  1.0
  Hg  Hg2  1  0.83  0.83  0.83  1.0

data_BaScHg2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   13.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaScHg2
_chemical_formula_sum   'Ba3 Sc3 Hg6'
_cell_volume   337.81
_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
  Ba  Ba0  3  0.0  0.0  0.08  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Hg  Hg2  3  0.0  0.0  0.17  1.0
  Hg  Hg3  3  0.0  0.0  0.25  1.0

Ba Sc Hg Hg
Ba Sc Hg Hg 0 3 o o o 0 1 + + + 2 3 o o o 
BaScHg2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a linear geometry to one Sc(1) and one Hg(2) atom. The Ba(1)-Sc(1) bond length is 1.11 Å. The Ba(1)-Hg(2) bond length is 1.11 Å. Sc(1) is bonded in a single-bond geometry to one Ba(1) and three equivalent Hg(1) atoms. All Sc(1)-Hg(1) bond lengths are 3.32 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to three equivalent Sc(1) and one Hg(2) atom to form distorted corner-sharing HgSc3Hg tetrahedra. The Hg(1)-Hg(2) bond length is 1.11 Å. In the second Hg site, Hg(2) is bonded in a distorted linear geometry to one Ba(1) and one Hg(1) atom.