data_ScCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   121.47
_cell_angle_beta   121.47
_cell_angle_gamma   87.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuHg2
_chemical_formula_sum   'Sc1 Cu1 Hg2'
_cell_volume   76.35
_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  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.47  1.0
  Hg  Hg1  1  0.0  0.35  0.73  1.0
  Hg  Hg2  1  0.35  0.0  0.73  1.0

data_ScCuHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   133.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScCuHg2
_chemical_formula_sum   'Sc2 Cu2 Hg4'
_cell_volume   152.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Sc0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.47  1.0
  Hg  Hg2  4  0.33  0.33  0.39  1.0

Sc Cu Hg Hg
Sc Cu Hg Hg 0 2 o o - 0 2 o - - 0 3 - o - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 o o o 1 3 o o o 
ScCuHg2 crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1) and four equivalent Hg(1) atoms. There is one shorter (2.25 Å) and one longer (2.55 Å) Sc(1)-Cu(1) bond length. There are two shorter (2.57 Å) and two longer (2.70 Å) Sc(1)-Hg(1) bond lengths. Cu(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc(1) and two equivalent Hg(1) atoms. Both Cu(1)-Hg(1) bond lengths are 1.47 Å. Hg(1) is bonded in a 3-coordinate geometry to two equivalent Sc(1) and one Cu(1) atom.