data_CaTc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc2Hg
_chemical_formula_sum   'Ca1 Tc2 Hg1'
_cell_volume   77.52
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.08  0.08  0.08  1.0
  Tc  Tc3  1  0.69  0.69  0.69  1.0
  Hg  Hg1  1  0.38  0.38  0.38  1.0

data_CaTc2Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTc2Hg
_chemical_formula_sum   'Ca3 Tc6 Hg3'
_cell_volume   232.56
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Tc  Tc1  3  0.0  0.0  0.31  1.0
  Tc  Tc2  3  0.0  0.0  0.92  1.0
  Hg  Hg3  3  0.0  0.0  0.62  1.0

Ca Tc Tc Hg
Ca Tc Tc Hg 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 2 o - - 1 2 - o - 1 2 - - o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o + 2 3 o + o 2 3 + o o 
CaTc2Hg crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to one Tc(1), four equivalent Tc(2), and three equivalent Hg(1) atoms. The Ca(1)-Tc(1) bond length is 0.90 Å. There are three shorter (2.78 Å) and one longer (3.61 Å) Ca(1)-Tc(2) bond length. All Ca(1)-Hg(1) bond lengths are 2.83 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a single-bond geometry to one Ca(1) and three equivalent Hg(1) atoms. All Tc(1)-Hg(1) bond lengths are 2.78 Å. In the second Tc site, Tc(2) is bonded to four equivalent Ca(1) and three equivalent Hg(1) atoms to form a mixture of distorted corner and edge-sharing TcCa4Hg3 hexagonal pyramids. All Tc(2)-Hg(1) bond lengths are 2.78 Å. Hg(1) is bonded in a distorted q6 geometry to three equivalent Ca(1), three equivalent Tc(1), and three equivalent Tc(2) atoms.