data_Y4TiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4TiHg
_chemical_formula_sum   'Y4 Ti1 Hg1'
_cell_volume   168.39
_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
  Y  Y2  1  0.48  0.48  0.29  1.0
  Y  Y3  1  0.48  0.29  0.48  1.0
  Y  Y4  1  0.29  0.48  0.48  1.0
  Y  Y5  1  0.29  0.29  0.29  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.57  0.57  0.57  1.0

data_Y4TiHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   15.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y4TiHg
_chemical_formula_sum   'Y12 Ti3 Hg3'
_cell_volume   505.17
_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
  Y  Y0  9  0.13  0.07  0.58  1.0
  Y  Y1  3  0.0  0.0  0.71  1.0
  Ti  Ti2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.43  1.0

Y Y Y Y Ti Hg
Y4TiHg crystallizes in the trigonal R3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 2-coordinate geometry to one Y(2), two equivalent Y(1), two equivalent Ti(1), and one Hg(1) atom. The Y(1)-Y(2) bond length is 2.10 Å. Both Y(1)-Y(1) bond lengths are 1.21 Å. Both Y(1)-Ti(1) bond lengths are 3.51 Å. The Y(1)-Hg(1) bond length is 2.51 Å. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent Ti(1), and three equivalent Hg(1) atoms. All Y(2)-Ti(1) bond lengths are 3.65 Å. All Y(2)-Hg(1) bond lengths are 3.64 Å. Ti(1) is bonded in a 9-coordinate geometry to three equivalent Y(2) and six equivalent Y(1) atoms. Hg(1) is bonded in a 6-coordinate geometry to three equivalent Y(1) and three equivalent Y(2) atoms.