data_TaHg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   8.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2Mo
_chemical_formula_sum   'Ta1 Hg2 Mo1'
_cell_volume   74.04
_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
  Ta  Ta3  1  0.0  0.0  0.46  1.0
  Hg  Hg0  1  0.44  0.44  0.72  1.0
  Hg  Hg1  1  0.44  0.44  0.19  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_TaHg2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   8.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaHg2Mo
_chemical_formula_sum   'Ta2 Hg4 Mo2'
_cell_volume   148.08
_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
  Ta  Ta0  2  0.0  0.0  0.46  1.0
  Hg  Hg1  2  0.44  0.0  0.19  1.0
  Hg  Hg2  2  0.44  0.0  0.72  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

Ta Hg Hg Mo
TaMoHg2 is beta-derived structured and crystallizes in the monoclinic Cm space group. Ta(1) is bonded to four equivalent Ta(1), four equivalent Hg(1), and four equivalent Hg(2) atoms to form TaTa4Hg8 cuboctahedra that share corners with four equivalent Ta(1)Ta4Hg8 cuboctahedra, edges with eight equivalent Hg(1)Ta4Hg4Mo4 cuboctahedra, edges with eight equivalent Hg(2)Ta4Hg4Mo4 cuboctahedra, faces with four equivalent Hg(1)Ta4Hg4Mo4 cuboctahedra, faces with four equivalent Hg(2)Ta4Hg4Mo4 cuboctahedra, and faces with eight equivalent Ta(1)Ta4Hg8 cuboctahedra. All Ta(1)-Ta(1) bond lengths are 2.88 Å. There are a spread of Ta(1)-Hg(1) bond distances ranging from 2.95-3.27 Å. There are a spread of Ta(1)-Hg(2) bond distances ranging from 2.95-3.27 Å. Mo(1) is bonded in a 12-coordinate geometry to four equivalent Mo(1), four equivalent Hg(1), and four equivalent Hg(2) atoms. All Mo(1)-Mo(1) bond lengths are 2.88 Å. There are a spread of Mo(1)-Hg(1) bond distances ranging from 3.07-3.38 Å. There are a spread of Mo(1)-Hg(2) bond distances ranging from 2.50-2.86 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to four equivalent Ta(1), four equivalent Mo(1), and four equivalent Hg(1) atoms to form distorted HgTa4Hg4Mo4 cuboctahedra that share corners with four equivalent Hg(1)Ta4Hg4Mo4 cuboctahedra, corners with eight equivalent Hg(2)Ta4Hg4Mo4 cuboctahedra, edges with eight equivalent Ta(1)Ta4Hg8 cuboctahedra, edges with eight equivalent Hg(2)Ta4Hg4Mo4 cuboctahedra, faces with two equivalent Hg(2)Ta4Hg4Mo4 cuboctahedra, faces with four equivalent Ta(1)Ta4Hg8 cuboctahedra, and faces with eight equivalent Hg(1)Ta4Hg4Mo4 cuboctahedra. All Hg(1)-Hg(1) bond lengths are 2.88 Å. In the second Hg site, Hg(2) is bonded to four equivalent Ta(1), four equivalent Mo(1), and four equivalent Hg(2) atoms to form distorted HgTa4Hg4Mo4 cuboctahedra that share corners with four equivalent Hg(2)Ta4Hg4Mo4 cuboctahedra, corners with eight equivalent Hg(1)Ta4Hg4Mo4 cuboctahedra, edges with eight equivalent Ta(1)Ta4Hg8 cuboctahedra, edges with eight equivalent Hg(1)Ta4Hg4Mo4 cuboctahedra, faces with two equivalent Hg(1)Ta4Hg4Mo4 cuboctahedra, faces with four equivalent Ta(1)Ta4Hg8 cuboctahedra, and faces with eight equivalent Hg(2)Ta4Hg4Mo4 cuboctahedra. All Hg(2)-Hg(2) bond lengths are 2.88 Å.