data_LiY4Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY4Hg
_chemical_formula_sum   'Li1 Y4 Hg1'
_cell_volume   185.76
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.65  0.65  0.4  1.0
  Y  Y3  1  0.65  0.4  0.65  1.0
  Y  Y4  1  0.4  0.65  0.65  1.0
  Y  Y5  1  0.4  0.4  0.4  1.0
  Hg  Hg0  1  0.79  0.79  0.79  1.0

data_LiY4Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   15.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiY4Hg
_chemical_formula_sum   'Li3 Y12 Hg3'
_cell_volume   557.29
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Y  Y1  9  0.17  0.08  0.43  1.0
  Y  Y2  3  0.0  0.0  0.6  1.0
  Hg  Hg3  3  0.0  0.0  0.21  1.0

Li Y Y Y Y Hg
LiY4Hg crystallizes in the trigonal R3m space group. Li(1) is bonded in a 4-coordinate geometry to three equivalent Y(1), three equivalent Y(2), and one Hg(1) atom. All Li(1)-Y(1) bond lengths are 3.16 Å. All Li(1)-Y(2) bond lengths are 3.86 Å. The Li(1)-Hg(1) bond length is 3.25 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 4-coordinate geometry to one Li(1), one Y(2), two equivalent Y(1), and two equivalent Hg(1) atoms. The Y(1)-Y(2) bond length is 2.76 Å. Both Y(1)-Y(1) bond lengths are 1.60 Å. There is one shorter (3.27 Å) and one longer (3.62 Å) Y(1)-Hg(1) bond length. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Y(1), and three equivalent Hg(1) atoms. All Y(2)-Hg(1) bond lengths are 3.80 Å. Hg(1) is bonded in a 10-coordinate geometry to one Li(1), three equivalent Y(2), and six equivalent Y(1) atoms.