data_TaCo2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2Hg
_chemical_formula_sum   'Ta1 Co2 Hg1'
_cell_volume   59.72
_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  0.0  1.0
  Co  Co0  1  0.56  0.56  0.33  1.0
  Co  Co1  1  0.56  0.56  0.82  1.0
  Hg  Hg2  1  0.0  0.0  0.07  1.0

data_TaCo2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaCo2Hg
_chemical_formula_sum   'Ta2 Co4 Hg2'
_cell_volume   119.43
_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  0.0  1.0
  Co  Co1  2  0.06  0.5  0.33  1.0
  Co  Co2  2  0.06  0.5  0.82  1.0
  Hg  Hg3  2  0.0  0.0  0.07  1.0

Ta Co Co Hg
TaCo2Hg crystallizes in the monoclinic Cm space group. Ta(1) is bonded in a single-bond geometry to four equivalent Co(2) and one Hg(1) atom. There are a spread of Ta(1)-Co(2) bond distances ranging from 2.25-2.71 Å. The Ta(1)-Hg(1) bond length is 0.46 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one Co(2) and four equivalent Hg(1) atoms. The Co(1)-Co(2) bond length is 2.97 Å. There are a spread of Co(1)-Hg(1) bond distances ranging from 2.51-2.93 Å. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to four equivalent Ta(1) and one Co(1) atom. Hg(1) is bonded in a single-bond geometry to one Ta(1) and four equivalent Co(1) atoms.