data_Sc2HgO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgO4
_chemical_formula_sum   'Sc4 Hg2 O8'
_cell_volume   188.14
_cell_formula_units_Z   2
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
  Sc  Sc10  1  0.41  0.41  0.69  1.0
  Sc  Sc11  1  0.41  0.69  0.41  1.0
  Sc  Sc12  1  0.69  0.69  0.69  1.0
  Sc  Sc13  1  0.69  0.41  0.41  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.27  0.27  0.27  1.0
  O  O2  1  0.57  0.52  0.52  1.0
  O  O3  1  0.57  0.57  0.57  1.0
  O  O4  1  0.52  0.57  0.52  1.0
  O  O5  1  0.85  0.85  0.8  1.0
  O  O6  1  0.52  0.52  0.57  1.0
  O  O7  1  0.85  0.8  0.85  1.0
  O  O8  1  0.8  0.8  0.8  1.0
  O  O9  1  0.8  0.85  0.85  1.0

data_Sc2HgO4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   15.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc2HgO4
_chemical_formula_sum   'Sc12 Hg6 O24'
_cell_volume   564.43
_cell_formula_units_Z   6
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
  Sc  Sc0  9  0.09  0.18  0.5  1.0
  Sc  Sc1  3  0.0  0.0  0.31  1.0
  Hg  Hg2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.73  1.0
  O  O4  9  0.02  0.03  0.46  1.0
  O  O5  9  0.03  0.02  0.17  1.0
  O  O6  3  0.0  0.0  0.2  1.0
  O  O7  3  0.0  0.0  0.43  1.0

Sc Sc Sc Sc Hg Hg O O O O O O O O
Sc2HgO4 crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Hg(1), one Hg(2), and one O(1) atom. The Sc(1)-Hg(1) bond length is 3.79 Å. The Sc(1)-Hg(2) bond length is 3.16 Å. The Sc(1)-O(1) bond length is 1.02 Å. In the second Sc site, Sc(2) is bonded in a linear geometry to three equivalent Hg(1), one O(2), and one O(4) atom. All Sc(2)-Hg(1) bond lengths are 3.72 Å. The Sc(2)-O(2) bond length is 1.77 Å. The Sc(2)-O(4) bond length is 1.77 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 9-coordinate geometry to three equivalent Sc(1), three equivalent Sc(2), and three equivalent O(3) atoms. All Hg(1)-O(3) bond lengths are 2.68 Å. In the second Hg site, Hg(2) is bonded in a 3-coordinate geometry to three equivalent Sc(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sc(1), one O(2), and two equivalent O(1) atoms. The O(1)-O(2) bond length is 0.55 Å. Both O(1)-O(1) bond lengths are 0.32 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Sc(2) and three equivalent O(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Hg(1) and two equivalent O(3) atoms. Both O(3)-O(3) bond lengths are 0.32 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Sc(2) atom.