data_Sr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06
_cell_length_b   8.06
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Hg
_chemical_formula_sum   'Sr8 Hg4'
_cell_volume   524.0
_cell_formula_units_Z   4
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  Sr4  1  0.24  0.27  0.82  1.0
  Sr  Sr5  1  0.82  0.79  0.24  1.0
  Sr  Sr6  1  0.27  0.82  0.24  1.0
  Sr  Sr7  1  0.79  0.24  0.82  1.0
  Sr  Sr8  1  0.82  0.24  0.27  1.0
  Sr  Sr9  1  0.24  0.82  0.79  1.0
  Sr  Sr10  1  0.79  0.79  0.79  1.0
  Sr  Sr11  1  0.27  0.27  0.27  1.0
  Hg  Hg0  1  0.03  0.0  0.03  1.0
  Hg  Hg1  1  0.0  0.03  0.03  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.03  0.03  0.0  1.0

data_Sr2Hg
_symmetry_space_group_name_H-M   R3
_cell_length_a   11.4
_cell_length_b   11.4
_cell_length_c   13.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Sr2Hg
_chemical_formula_sum   'Sr24 Hg12'
_cell_volume   1571.99
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Sr  Sr0  9  0.04  0.5  0.78  1.0
  Sr  Sr1  9  0.17  0.8  0.62  1.0
  Sr  Sr2  3  0.0  0.0  0.27  1.0
  Sr  Sr3  3  0.0  0.0  0.79  1.0
  Hg  Hg4  9  0.01  0.99  0.02  1.0
  Hg  Hg5  3  0.0  0.0  0.0  1.0

Sr Sr Sr Sr Sr Sr Sr Sr Hg Hg Hg Hg
Sr2Hg crystallizes in the trigonal R3 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a single-bond geometry to two equivalent Sr(4), four equivalent Sr(2), and one Hg(1) atom. There is one shorter (3.68 Å) and one longer (4.40 Å) Sr(1)-Sr(4) bond length. There are two shorter (3.68 Å) and two longer (4.40 Å) Sr(1)-Sr(2) bond lengths. The Sr(1)-Hg(1) bond length is 2.98 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to two equivalent Sr(3), four equivalent Sr(1), one Hg(2), and two equivalent Hg(1) atoms. There is one shorter (3.68 Å) and one longer (4.40 Å) Sr(2)-Sr(3) bond length. The Sr(2)-Hg(2) bond length is 2.98 Å. There is one shorter (2.96 Å) and one longer (2.98 Å) Sr(2)-Hg(1) bond length. In the third Sr site, Sr(3) is bonded in a single-bond geometry to six equivalent Sr(2) and one Hg(2) atom. The Sr(3)-Hg(2) bond length is 2.96 Å. In the fourth Sr site, Sr(4) is bonded in a distorted q6 geometry to six equivalent Sr(1) and three equivalent Hg(1) atoms. All Sr(4)-Hg(1) bond lengths are 3.54 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(4), two equivalent Sr(2), one Hg(2), and two equivalent Hg(1) atoms. The Hg(1)-Hg(2) bond length is 0.35 Å. Both Hg(1)-Hg(1) bond lengths are 0.35 Å. In the second Hg site, Hg(2) is bonded in a 4-coordinate geometry to one Sr(3), three equivalent Sr(2), and three equivalent Hg(1) atoms.