data_SrHgP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   10.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHgP2
_chemical_formula_sum   'Sr3 Hg3 P6'
_cell_volume   318.96
_cell_formula_units_Z   3
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
  Sr  Sr9  1  0.57  0.0  0.09  1.0
  Sr  Sr10  1  0.22  0.36  0.55  1.0
  Sr  Sr11  1  0.16  0.74  0.0  1.0
  Hg  Hg0  1  0.33  0.0  0.77  1.0
  Hg  Hg1  1  0.84  0.02  0.87  1.0
  Hg  Hg2  1  0.78  0.08  0.32  1.0
  P  P3  1  0.52  0.06  0.57  1.0
  P  P4  1  0.67  0.38  0.02  1.0
  P  P5  1  0.81  0.75  0.48  1.0
  P  P6  1  0.75  0.35  0.07  1.0
  P  P7  1  0.46  0.04  0.62  1.0
  P  P8  1  0.61  0.71  0.16  1.0

data_SrHgP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   10.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHgP2
_chemical_formula_sum   'Sr3 Hg3 P6'
_cell_volume   318.96
_cell_formula_units_Z   3
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
  Sr  Sr0  1  0.16  0.74  0.0  1.0
  Sr  Sr1  1  0.22  0.36  0.55  1.0
  Sr  Sr2  1  0.57  0.0  0.09  1.0
  Hg  Hg3  1  0.33  0.0  0.77  1.0
  Hg  Hg4  1  0.78  0.08  0.32  1.0
  Hg  Hg5  1  0.84  0.02  0.87  1.0
  P  P6  1  0.46  0.04  0.62  1.0
  P  P7  1  0.52  0.06  0.57  1.0
  P  P8  1  0.61  0.71  0.16  1.0
  P  P9  1  0.67  0.38  0.02  1.0
  P  P10  1  0.75  0.35  0.07  1.0
  P  P11  1  0.81  0.75  0.48  1.0

Sr Sr Sr Hg Hg Hg P P P P P P
SrHgP2 crystallizes in the triclinic P1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted bent 150 degrees geometry to one Hg(2), one Hg(3), one P(4), and one P(6) atom. The Sr(1)-Hg(2) bond length is 2.85 Å. The Sr(1)-Hg(3) bond length is 2.64 Å. The Sr(1)-P(4) bond length is 1.79 Å. The Sr(1)-P(6) bond length is 1.97 Å. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to one Hg(1), one Hg(2), one Hg(3), two equivalent P(3), two equivalent P(5), and three equivalent P(1) atoms. The Sr(2)-Hg(1) bond length is 3.48 Å. The Sr(2)-Hg(2) bond length is 4.02 Å. The Sr(2)-Hg(3) bond length is 3.30 Å. There is one shorter (3.17 Å) and one longer (3.25 Å) Sr(2)-P(3) bond length. There is one shorter (3.00 Å) and one longer (3.57 Å) Sr(2)-P(5) bond length. There are a spread of Sr(2)-P(1) bond distances ranging from 3.11-3.57 Å. In the third Sr site, Sr(3) is bonded in a 2-coordinate geometry to one Hg(1), one Hg(2), and one P(4) atom. The Sr(3)-Hg(1) bond length is 2.77 Å. The Sr(3)-Hg(2) bond length is 3.37 Å. The Sr(3)-P(4) bond length is 2.45 Å. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted bent 150 degrees geometry to one Sr(2), one Sr(3), and one P(5) atom. The Hg(1)-P(5) bond length is 1.83 Å. In the second Hg site, Hg(2) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), and one Sr(3) atom. In the third Hg site, Hg(3) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one P(1), one P(3), and one P(6) atom. The Hg(3)-P(1) bond length is 3.04 Å. The Hg(3)-P(3) bond length is 2.65 Å. The Hg(3)-P(6) bond length is 2.52 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to three equivalent Sr(2), one Hg(3), and one P(5) atom. The P(1)-P(5) bond length is 0.56 Å. In the second P site, P(2) is bonded in a single-bond geometry to one P(4) atom. The P(2)-P(4) bond length is 0.80 Å. In the third P site, P(3) is bonded in a 3-coordinate geometry to two equivalent Sr(2) and one Hg(3) atom. In the fourth P site, P(4) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(3), and one P(2) atom. In the fifth P site, P(5) is bonded in a 2-coordinate geometry to two equivalent Sr(2), one Hg(1), and one P(1) atom. In the sixth P site, P(6) is bonded in a distorted single-bond geometry to one Sr(1) and one Hg(3) atom.