data_SrTc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTc2Hg
_chemical_formula_sum   'Sr1 Tc2 Hg1'
_cell_volume   79.55
_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
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.71  0.71  0.71  1.0
  Tc  Tc3  1  0.41  0.41  0.41  1.0
  Hg  Hg0  1  0.12  0.12  0.12  1.0

data_SrTc2Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrTc2Hg
_chemical_formula_sum   'Sr3 Tc6 Hg3'
_cell_volume   238.65
_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
  Sr  Sr0  3  0.0  0.0  0.0  1.0
  Tc  Tc1  3  0.0  0.0  0.29  1.0
  Tc  Tc2  3  0.0  0.0  0.59  1.0
  Hg  Hg3  3  0.0  0.0  0.88  1.0

Sr Tc Tc Hg
Sr Tc Tc Hg 0 3 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o + 2 3 o + o 2 3 + o o 
SrTc2Hg crystallizes in the trigonal R3m space group. Sr(1) is bonded in a single-bond geometry to three equivalent Tc(2), four equivalent Tc(1), and one Hg(1) atom. All Sr(1)-Tc(2) bond lengths are 2.94 Å. There are three shorter (2.83 Å) and one longer (3.47 Å) Sr(1)-Tc(1) bond length. The Sr(1)-Hg(1) bond length is 1.42 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 11-coordinate geometry to four equivalent Sr(1), four equivalent Tc(2), and three equivalent Hg(1) atoms. There are three shorter (2.83 Å) and one longer (3.47 Å) Tc(1)-Tc(2) bond length. All Tc(1)-Hg(1) bond lengths are 2.94 Å. In the second Tc site, Tc(2) is bonded in a 11-coordinate geometry to three equivalent Sr(1), four equivalent Tc(1), and four equivalent Hg(1) atoms. There are three shorter (2.83 Å) and one longer (3.47 Å) Tc(2)-Hg(1) bond length. Hg(1) is bonded in a single-bond geometry to one Sr(1), three equivalent Tc(1), and four equivalent Tc(2) atoms.