data_Sc2HgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   5.27
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgAs
_chemical_formula_sum   'Sc2 Hg1 As1'
_cell_volume   84.98
_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  Sc2  1  0.24  0.63  0.19  1.0
  Sc  Sc3  1  0.0  0.0  0.77  1.0
  Hg  Hg1  1  0.24  0.0  0.5  1.0
  As  As0  1  0.0  0.63  0.95  1.0

data_Sc2HgAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.47
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgAs
_chemical_formula_sum   'Sc2 Hg1 As1'
_cell_volume   84.98
_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  Sc0  1  0.19  0.24  0.63  1.0
  Sc  Sc1  1  0.77  0.0  0.0  1.0
  Hg  Hg2  1  0.5  0.24  0.0  1.0
  As  As3  1  0.95  0.0  0.63  1.0

Sc Sc Hg As
Sc Sc Hg As 0 3 o o - 1 2 o o o 
Sc2HgAs crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Sc2HgAs cluster. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one As(1) atom. The Sc(1)-As(1) bond length is 1.37 Å. In the second Sc site, Sc(2) is bonded in a distorted water-like geometry to one Hg(1) and one As(1) atom. The Sc(2)-Hg(1) bond length is 1.45 Å. The Sc(2)-As(1) bond length is 2.03 Å. Hg(1) is bonded in a 1-coordinate geometry to one Sc(2) atom. As(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Sc(2) atom.