data_YTc3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTc3Hg
_chemical_formula_sum   'Y1 Tc3 Hg1'
_cell_volume   125.64
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.5  0.0  0.5  1.0
  Tc  Tc3  1  0.5  0.5  0.0  1.0
  Tc  Tc4  1  0.0  0.5  0.5  1.0
  Hg  Hg1  1  0.5  0.5  0.5  1.0

data_YTc3Hg
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   YTc3Hg
_chemical_formula_sum   'Y1 Tc3 Hg1'
_cell_volume   125.64
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  3  0.0  0.5  0.5  1.0
  Hg  Hg2  1  0.5  0.5  0.5  1.0

Y Tc Tc Tc Hg
YTc3Hg is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to twelve equivalent Tc(1) atoms to form YTc12 cuboctahedra that share corners with twelve equivalent Y(1)Tc12 cuboctahedra, faces with six equivalent Y(1)Tc12 cuboctahedra, and faces with eight equivalent Hg(1)Tc6 octahedra. There are a spread of Y(1)-Tc(1) bond distances ranging from 3.51-3.57 Å. Tc(1) is bonded to four equivalent Y(1) and two equivalent Hg(1) atoms to form a mixture of distorted edge, face, and corner-sharing TcY4Hg2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There is one shorter (2.48 Å) and one longer (2.53 Å) Tc(1)-Hg(1) bond length. Hg(1) is bonded to six equivalent Tc(1) atoms to form HgTc6 octahedra that share corners with six equivalent Hg(1)Tc6 octahedra and faces with eight equivalent Y(1)Tc12 cuboctahedra. The corner-sharing octahedra are not tilted.