data_BeTc4Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTc4Hg
_chemical_formula_sum   'Be1 Tc4 Hg1'
_cell_volume   96.59
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.73  0.73  0.55  1.0
  Tc  Tc3  1  0.73  0.55  0.73  1.0
  Tc  Tc4  1  0.55  0.73  0.73  1.0
  Tc  Tc5  1  0.55  0.55  0.55  1.0
  Hg  Hg1  1  0.82  0.82  0.82  1.0

data_BeTc4Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeTc4Hg
_chemical_formula_sum   'Be3 Tc12 Hg3'
_cell_volume   289.76
_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
  Be  Be0  3  0.0  0.0  0.0  1.0
  Tc  Tc1  9  0.12  0.06  0.33  1.0
  Tc  Tc2  3  0.0  0.0  0.45  1.0
  Hg  Hg3  3  0.0  0.0  0.18  1.0

Be Tc Tc Tc Tc Hg
BeTc4Hg crystallizes in the trigonal R3m space group. Be(1) is bonded in a trigonal pyramidal geometry to three equivalent Tc(1) and one Hg(1) atom. All Be(1)-Tc(1) bond lengths are 2.45 Å. The Be(1)-Hg(1) bond length is 2.26 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 5-coordinate geometry to one Be(1), one Tc(2), two equivalent Tc(1), and one Hg(1) atom. The Tc(1)-Tc(2) bond length is 1.56 Å. Both Tc(1)-Tc(1) bond lengths are 0.90 Å. The Tc(1)-Hg(1) bond length is 1.96 Å. In the second Tc site, Tc(2) is bonded in a 6-coordinate geometry to three equivalent Tc(1) and three equivalent Hg(1) atoms. All Tc(2)-Hg(1) bond lengths are 3.09 Å. Hg(1) is bonded in a 7-coordinate geometry to one Be(1), three equivalent Tc(1), and three equivalent Tc(2) atoms.