data_ScTa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Hg
_chemical_formula_sum   'Sc1 Ta2 Hg1'
_cell_volume   79.12
_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  Sc1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.47  0.47  0.29  1.0
  Ta  Ta3  1  0.47  0.47  0.87  1.0
  Hg  Hg0  1  0.0  0.0  0.58  1.0

data_ScTa2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTa2Hg
_chemical_formula_sum   'Sc2 Ta4 Hg2'
_cell_volume   158.24
_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
  Ta  Ta1  2  0.47  0.0  0.29  1.0
  Ta  Ta2  2  0.47  0.0  0.87  1.0
  Hg  Hg3  2  0.0  0.0  0.58  1.0

Sc Ta Ta Hg
Sc Ta Ta Hg 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 3 + o o 3 3 o + o 
ScTa2Hg crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a 4-coordinate geometry to four equivalent Ta(1) and four equivalent Ta(2) atoms. There are a spread of Sc(1)-Ta(1) bond distances ranging from 3.33-3.48 Å. There are a spread of Sc(1)-Ta(2) bond distances ranging from 2.28-2.50 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to four equivalent Sc(1), four equivalent Ta(1), and four equivalent Hg(1) atoms to form distorted TaSc4Ta4Hg4 cuboctahedra that share corners with four equivalent Ta(1)Sc4Ta4Hg4 cuboctahedra, edges with eight equivalent Hg(1)Ta8Hg4 cuboctahedra, faces with four equivalent Hg(1)Ta8Hg4 cuboctahedra, and faces with eight equivalent Ta(1)Sc4Ta4Hg4 cuboctahedra. All Ta(1)-Ta(1) bond lengths are 2.94 Å. There are a spread of Ta(1)-Hg(1) bond distances ranging from 3.29-3.45 Å. In the second Ta site, Ta(2) is bonded in a 4-coordinate geometry to four equivalent Sc(1) and four equivalent Hg(1) atoms. There are a spread of Ta(2)-Hg(1) bond distances ranging from 3.29-3.45 Å. Hg(1) is bonded to four equivalent Ta(1), four equivalent Ta(2), and four equivalent Hg(1) atoms to form HgTa8Hg4 cuboctahedra that share corners with four equivalent Hg(1)Ta8Hg4 cuboctahedra, edges with eight equivalent Ta(1)Sc4Ta4Hg4 cuboctahedra, faces with four equivalent Ta(1)Sc4Ta4Hg4 cuboctahedra, and faces with eight equivalent Hg(1)Ta8Hg4 cuboctahedra. All Hg(1)-Hg(1) bond lengths are 2.94 Å.