data_KGaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaHg2
_chemical_formula_sum   'K1 Ga1 Hg2'
_cell_volume   116.67
_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
  K  K3  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.51  0.0  0.0  1.0
  Hg  Hg1  1  0.76  0.62  0.74  1.0
  Hg  Hg2  1  0.76  0.38  0.74  1.0

data_KGaHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   107.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaHg2
_chemical_formula_sum   'K1 Ga1 Hg2'
_cell_volume   116.67
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.51  0.0  1.0
  Hg  Hg2  1  0.74  0.76  0.38  1.0
  Hg  Hg3  1  0.74  0.76  0.62  1.0

K Ga Hg Hg
K Ga Hg Hg 0 2 - - - 0 3 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 3 o o - 2 3 o o o 
KHg2Ga crystallizes in the triclinic P1 space group. K(1) is bonded in a 5-coordinate geometry to one Hg(2), two equivalent Hg(1), and two equivalent Ga(1) atoms. The K(1)-Hg(2) bond length is 3.14 Å. There is one shorter (2.46 Å) and one longer (3.46 Å) K(1)-Hg(1) bond length. There is one shorter (2.88 Å) and one longer (3.04 Å) K(1)-Ga(1) bond length. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and one Hg(2) atom. The Hg(1)-Hg(2) bond length is 1.41 Å. In the second Hg site, Hg(2) is bonded in a 3-coordinate geometry to one K(1), one Hg(1), and one Ga(1) atom. The Hg(2)-Ga(1) bond length is 2.46 Å. Ga(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent K(1) and one Hg(2) atom.