data_TlHg2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2P
_chemical_formula_sum   'Tl1 Hg2 P1'
_cell_volume   98.52
_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
  Tl  Tl3  1  0.83  0.83  0.83  1.0
  Hg  Hg0  1  0.67  0.67  0.67  1.0
  Hg  Hg1  1  0.5  0.5  0.5  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_TlHg2P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlHg2P
_chemical_formula_sum   'Tl3 Hg6 P3'
_cell_volume   295.56
_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
  Tl  Tl0  3  0.0  0.0  0.17  1.0
  Hg  Hg1  3  0.0  0.0  0.33  1.0
  Hg  Hg2  3  0.0  0.0  0.5  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Tl Hg Hg P
Tl Hg Hg P 0 1 o o o 0 3 + + + 1 2 o o o 
Hg2TlP crystallizes in the trigonal R3m space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted single-bond geometry to one Hg(2) and one Tl(1) atom. The Hg(1)-Hg(2) bond length is 2.12 Å. The Hg(1)-Tl(1) bond length is 2.12 Å. In the second Hg site, Hg(2) is bonded to one Hg(1) and three equivalent Tl(1) atoms to form HgTl3Hg trigonal pyramids that share  a cornercorner with one Tl(1)Hg4P trigonal bipyramid and corners with six equivalent Hg(2)Tl3Hg trigonal pyramids. All Hg(2)-Tl(1) bond lengths are 2.99 Å. Tl(1) is bonded to one Hg(1), three equivalent Hg(2), and one P(1) atom to form distorted TlHg4P trigonal bipyramids that share corners with six equivalent Tl(1)Hg4P trigonal bipyramids and  a cornercorner with one Hg(2)Tl3Hg trigonal pyramid. The Tl(1)-P(1) bond length is 2.12 Å. P(1) is bonded in a distorted single-bond geometry to one Tl(1) atom.