data_KTi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   5.08
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   96.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Hg
_chemical_formula_sum   'K1 Ti2 Hg1'
_cell_volume   106.51
_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  K1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.95  0.54  0.49  1.0
  Ti  Ti3  1  0.16  0.54  0.58  1.0
  Hg  Hg0  1  0.05  0.0  0.53  1.0

data_KTi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   5.08
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   96.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Hg
_chemical_formula_sum   'K1 Ti2 Hg1'
_cell_volume   106.51
_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
  Ti  Ti1  1  0.16  0.54  0.58  1.0
  Ti  Ti2  1  0.95  0.54  0.49  1.0
  Hg  Hg3  1  0.05  0.0  0.53  1.0

K Ti Ti Hg
K Ti Ti Hg 0 0 + o o 0 3 o o - 1 2 + o o 1 3 + + o 1 3 + o o 2 3 o + o 2 3 o o o 3 3 + o o 
KTi2Hg crystallizes in the triclinic P1 space group. K(1) is bonded in a 7-coordinate geometry to two equivalent K(1), one Ti(1), two equivalent Ti(2), and two equivalent Hg(1) atoms. Both K(1)-K(1) bond lengths are 2.97 Å. The K(1)-Ti(1) bond length is 4.21 Å. There is one shorter (3.88 Å) and one longer (4.13 Å) K(1)-Ti(2) bond length. There is one shorter (3.34 Å) and one longer (3.78 Å) K(1)-Hg(1) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one K(1), one Ti(2), and two equivalent Hg(1) atoms. The Ti(1)-Ti(2) bond length is 0.84 Å. There is one shorter (2.38 Å) and one longer (2.77 Å) Ti(1)-Hg(1) bond length. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ti(1), and two equivalent Hg(1) atoms. There is one shorter (2.38 Å) and one longer (2.77 Å) Ti(2)-Hg(1) bond length. Hg(1) is bonded to two equivalent K(1), two equivalent Ti(1), two equivalent Ti(2), and two equivalent Hg(1) atoms to form a mixture of distorted corner and edge-sharing HgK2Ti4Hg2 hexagonal bipyramids. Both Hg(1)-Hg(1) bond lengths are 2.97 Å.