data_Hg2BiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BiP
_chemical_formula_sum   'Hg2 Bi1 P1'
_cell_volume   98.89
_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
  Hg  Hg1  1  0.84  0.84  0.84  1.0
  Hg  Hg2  1  0.67  0.67  0.67  1.0
  Bi  Bi0  1  0.51  0.51  0.51  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Hg2BiP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hg2BiP
_chemical_formula_sum   'Hg6 Bi3 P3'
_cell_volume   296.68
_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
  Hg  Hg0  3  0.0  0.0  0.16  1.0
  Hg  Hg1  3  0.0  0.0  0.33  1.0
  Bi  Bi2  3  0.0  0.0  0.49  1.0
  P  P3  3  0.0  0.0  1.0  1.0

Hg Hg Bi P
Hg Hg Bi P 0 1 o o o 0 3 + + + 1 2 o o o 
Hg2BiP crystallizes in the trigonal R3m space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one Hg(2), three equivalent Bi(1), and one P(1) atom to form distorted HgHgBi3P trigonal bipyramids that share corners with six equivalent Hg(1)HgBi3P trigonal bipyramids,  a cornercorner with one Bi(1)Hg4 trigonal pyramid, corners with three equivalent P(1)Hg4 trigonal pyramids, and edges with three equivalent Hg(2)HgBiP3 trigonal bipyramids. The Hg(1)-Hg(2) bond length is 2.10 Å. All Hg(1)-Bi(1) bond lengths are 3.00 Å. The Hg(1)-P(1) bond length is 2.10 Å. In the second Hg site, Hg(2) is bonded to one Hg(1), one Bi(1), and three equivalent P(1) atoms to form HgHgBiP3 trigonal bipyramids that share corners with six equivalent Hg(2)HgBiP3 trigonal bipyramids,  a cornercorner with one P(1)Hg4 trigonal pyramid, corners with three equivalent Bi(1)Hg4 trigonal pyramids, and edges with three equivalent Hg(1)HgBi3P trigonal bipyramids. The Hg(2)-Bi(1) bond length is 2.10 Å. All Hg(2)-P(1) bond lengths are 3.00 Å. Bi(1) is bonded to one Hg(2) and three equivalent Hg(1) atoms to form distorted BiHg4 trigonal pyramids that share  a cornercorner with one Hg(1)HgBi3P trigonal bipyramid, corners with three equivalent Hg(2)HgBiP3 trigonal bipyramids, corners with six equivalent Bi(1)Hg4 trigonal pyramids, and edges with three equivalent P(1)Hg4 trigonal pyramids. P(1) is bonded to one Hg(1) and three equivalent Hg(2) atoms to form distorted PHg4 trigonal pyramids that share  a cornercorner with one Hg(2)HgBiP3 trigonal bipyramid, corners with three equivalent Hg(1)HgBi3P trigonal bipyramids, corners with six equivalent P(1)Hg4 trigonal pyramids, and edges with three equivalent Bi(1)Hg4 trigonal pyramids.