data_In4CuHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In4CuHg
_chemical_formula_sum   'In4 Cu1 Hg1'
_cell_volume   161.76
_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
  In  In2  1  0.24  0.24  0.41  1.0
  In  In3  1  0.24  0.41  0.24  1.0
  In  In4  1  0.41  0.24  0.24  1.0
  In  In5  1  0.41  0.41  0.41  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.16  0.16  0.16  1.0

data_In4CuHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   14.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   In4CuHg
_chemical_formula_sum   'In12 Cu3 Hg3'
_cell_volume   485.29
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  In  In0  9  0.06  0.11  0.7  1.0
  In  In1  3  0.0  0.0  0.59  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.84  1.0

In In In In Cu Hg
CuHgIn4 crystallizes in the trigonal R3m space group. Cu(1) is bonded in a distorted tetrahedral geometry to one Hg(1) and three equivalent In(1) atoms. The Cu(1)-Hg(1) bond length is 2.43 Å. All Cu(1)-In(1) bond lengths are 2.99 Å. Hg(1) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1) and three equivalent In(1) atoms. All Hg(1)-In(1) bond lengths are 2.10 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to one Cu(1), one Hg(1), one In(2), and two equivalent In(1) atoms. The In(1)-In(2) bond length is 1.77 Å. Both In(1)-In(1) bond lengths are 1.02 Å. In the second In site, In(2) is bonded in a 3-coordinate geometry to three equivalent In(1) atoms.