data_ScAlCoHg
_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   ScAlCoHg
_chemical_formula_sum   'Sc1 Al1 Co1 Hg1'
_cell_volume   66.8
_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
  Sc  Sc3  1  0.83  0.83  0.83  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.22  0.22  0.22  1.0
  Hg  Hg2  1  0.61  0.61  0.61  1.0

data_ScAlCoHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScAlCoHg
_chemical_formula_sum   'Sc3 Al3 Co3 Hg3'
_cell_volume   200.4
_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
  Sc  Sc0  3  0.0  0.0  0.17  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Co  Co2  3  0.0  0.0  0.78  1.0
  Hg  Hg3  3  0.0  0.0  0.39  1.0

Sc Al Co Hg
Sc Al Co Hg 0 1 + + + 0 2 + + o 0 2 + o + 0 2 o + + 0 3 o + o 0 3 + o o 0 3 o o + 0 3 o o o 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 - o o 2 3 o - o 2 3 o o - 
ScCoHgAl crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 2-coordinate geometry to three equivalent Co(1), four equivalent Hg(1), and one Al(1) atom. All Sc(1)-Co(1) bond lengths are 2.70 Å. There is one shorter (2.46 Å) and three longer (2.92 Å) Sc(1)-Hg(1) bond lengths. The Sc(1)-Al(1) bond length is 1.89 Å. Co(1) is bonded in a 10-coordinate geometry to three equivalent Sc(1), three equivalent Hg(1), and four equivalent Al(1) atoms. All Co(1)-Hg(1) bond lengths are 2.70 Å. There is one shorter (2.46 Å) and three longer (2.92 Å) Co(1)-Al(1) bond lengths. Hg(1) is bonded in a 10-coordinate geometry to four equivalent Sc(1), three equivalent Co(1), and three equivalent Al(1) atoms. All Hg(1)-Al(1) bond lengths are 2.70 Å. Al(1) is bonded in a 1-coordinate geometry to one Sc(1), four equivalent Co(1), and three equivalent Hg(1) atoms.