data_HgP4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   5.44
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgP4Se
_chemical_formula_sum   'Hg2 P8 Se2'
_cell_volume   259.48
_cell_formula_units_Z   2
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  Hg0  1  0.0  0.76  0.52  1.0
  Hg  Hg1  1  0.18  0.68  0.77  1.0
  P  P2  1  0.54  0.8  0.7  1.0
  P  P3  1  0.64  0.64  0.45  1.0
  P  P4  1  0.71  0.64  0.45  1.0
  P  P5  1  0.82  0.8  0.7  1.0
  P  P6  1  0.0  0.33  0.04  1.0
  P  P7  1  0.18  0.11  0.29  1.0
  P  P8  1  0.0  0.48  0.18  1.0
  P  P9  1  0.18  0.96  0.94  1.0
  Se  Se10  1  0.0  0.72  0.57  1.0
  Se  Se11  1  0.18  0.72  0.33  1.0

data_HgP4Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.44
_cell_length_b   6.36
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgP4Se
_chemical_formula_sum   'Hg2 P8 Se2'
_cell_volume   259.48
_cell_formula_units_Z   2
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  Hg0  1  0.24  -0.0  0.48  1.0
  Hg  Hg1  1  0.32  0.82  0.23  1.0
  P  P2  1  0.04  0.82  0.06  1.0
  P  P3  1  0.2  0.18  0.3  1.0
  P  P4  1  0.2  0.46  0.3  1.0
  P  P5  1  0.36  0.29  0.55  1.0
  P  P6  1  0.36  0.36  0.55  1.0
  P  P7  1  0.52  -0.0  0.82  1.0
  P  P8  1  0.67  -0.0  0.96  1.0
  P  P9  1  0.89  0.82  0.71  1.0
  Se  Se10  1  0.28  0.82  0.67  1.0
  Se  Se11  1  0.28  -0.0  0.43  1.0

Hg Hg P P P P P P P P Se Se
HgP4Se crystallizes in the triclinic P1 space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a single-bond geometry to one P(3), one Se(1), and one Se(2) atom. The Hg(1)-P(3) bond length is 2.00 Å. The Hg(1)-Se(1) bond length is 0.46 Å. The Hg(1)-Se(2) bond length is 1.86 Å. In the second Hg site, Hg(2) is bonded in a 5-coordinate geometry to one P(1), one P(4), one P(5), one P(8), and one Se(1) atom. The Hg(2)-P(1) bond length is 2.42 Å. The Hg(2)-P(4) bond length is 2.42 Å. The Hg(2)-P(5) bond length is 3.02 Å. The Hg(2)-P(8) bond length is 2.00 Å. The Hg(2)-Se(1) bond length is 1.86 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one Hg(2), one P(2), and one P(4) atom. The P(1)-P(2) bond length is 2.14 Å. The P(1)-P(4) bond length is 1.81 Å. In the second P site, P(2) is bonded in a distorted single-bond geometry to one P(1) and one P(3) atom. The P(2)-P(3) bond length is 0.46 Å. In the third P site, P(3) is bonded in a 2-coordinate geometry to one Hg(1) and one P(2) atom. In the fourth P site, P(4) is bonded in a single-bond geometry to one Hg(2), one P(1), and one Se(1) atom. The P(4)-Se(1) bond length is 1.53 Å. In the fifth P site, P(5) is bonded in a 4-coordinate geometry to one Hg(2), one P(6), one P(7), and one P(8) atom. The P(5)-P(6) bond length is 2.46 Å. The P(5)-P(7) bond length is 1.35 Å. The P(5)-P(8) bond length is 2.41 Å. In the sixth P site, P(6) is bonded in a single-bond geometry to one P(5) and one Se(2) atom. The P(6)-Se(2) bond length is 2.16 Å. In the seventh P site, P(7) is bonded in a 2-coordinate geometry to one P(5) and one Se(2) atom. The P(7)-Se(2) bond length is 2.05 Å. In the eighth P site, P(8) is bonded in a distorted single-bond geometry to one Hg(2) and one P(5) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one Hg(1), one Hg(2), and one P(4) atom. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one Hg(1), one P(6), and one P(7) atom.