data_Ba2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.93
_cell_length_b   10.93
_cell_length_c   10.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tc
_chemical_formula_sum   'Ba16 Tc8'
_cell_volume   922.86
_cell_formula_units_Z   8
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
  Ba  Ba0  1  0.8  0.93  0.8  1.0
  Ba  Ba1  1  0.93  0.93  0.93  1.0
  Ba  Ba2  1  0.93  0.8  0.8  1.0
  Ba  Ba3  1  0.8  0.8  0.93  1.0
  Ba  Ba4  1  0.59  0.71  0.59  1.0
  Ba  Ba5  1  0.59  0.59  0.47  1.0
  Ba  Ba6  1  0.71  0.59  0.59  1.0
  Ba  Ba7  1  0.47  0.59  0.59  1.0
  Ba  Ba8  1  0.59  0.59  0.71  1.0
  Ba  Ba9  1  0.59  0.47  0.59  1.0
  Ba  Ba10  1  0.73  0.61  0.73  1.0
  Ba  Ba11  1  0.73  0.73  0.85  1.0
  Ba  Ba12  1  0.61  0.73  0.73  1.0
  Ba  Ba13  1  0.85  0.73  0.73  1.0
  Ba  Ba14  1  0.73  0.73  0.61  1.0
  Ba  Ba15  1  0.73  0.85  0.73  1.0
  Tc  Tc16  1  0.95  0.95  0.78  1.0
  Tc  Tc17  1  0.78  0.95  0.95  1.0
  Tc  Tc18  1  0.78  0.78  0.78  1.0
  Tc  Tc19  1  0.95  0.78  0.95  1.0
  Tc  Tc20  1  0.64  0.64  0.54  1.0
  Tc  Tc21  1  0.54  0.64  0.64  1.0
  Tc  Tc22  1  0.54  0.54  0.54  1.0
  Tc  Tc23  1  0.64  0.54  0.64  1.0

data_Ba2Tc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.93
_cell_length_b   10.93
_cell_length_c   26.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2Tc
_chemical_formula_sum   'Ba48 Tc24'
_cell_volume   2768.58
_cell_formula_units_Z   24
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
  Ba  Ba0  9  0.04  0.08  0.23  1.0
  Ba  Ba1  9  0.04  0.08  0.37  1.0
  Ba  Ba2  9  0.05  0.09  0.16  1.0
  Ba  Ba3  9  0.08  0.04  0.31  1.0
  Ba  Ba4  9  0.08  0.04  0.45  1.0
  Ba  Ba5  3  0.0  0.0  0.07  1.0
  Tc  Tc6  9  0.07  0.03  0.39  1.0
  Tc  Tc7  9  0.11  0.06  0.11  1.0
  Tc  Tc8  3  0.0  0.0  0.22  1.0
  Tc  Tc9  3  0.0  0.0  0.46  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Tc Tc Tc Tc Tc Tc Tc Tc
(Ba)3Ba7Tc4(Ba3Tc2)2 is Cyanogen Chloride-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Ba clusters, three Ba3Tc2 clusters, and three Ba7Tc4 clusters. In each Ba cluster, Ba(5) is bonded in a 2-coordinate geometry to two equivalent Ba(5) atoms. Both Ba(5)-Ba(5) bond lengths are 1.32 Å. In each Ba3Tc2 cluster, there are two inequivalent Ba sites. In the first Ba site, Ba(3) is bonded in a 2-coordinate geometry to two equivalent Tc(3) atoms. Both Ba(3)-Tc(3) bond lengths are 0.94 Å. In the second Ba site, Ba(4) is bonded in a water-like geometry to one Tc(3) and one Tc(4) atom. The Ba(4)-Tc(3) bond length is 1.55 Å. The Ba(4)-Tc(4) bond length is 0.83 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(4) is bonded in a trigonal non-coplanar geometry to three equivalent Ba(4) atoms. In the second Tc site, Tc(3) is bonded in a 5-coordinate geometry to one Ba(4), two equivalent Ba(3), and two equivalent Tc(3) atoms. Both Tc(3)-Tc(3) bond lengths are 1.14 Å. In each Ba7Tc4 cluster, there are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Tc(2), and two equivalent Tc(1) atoms. Both Ba(1)-Ba(1) bond lengths are 1.49 Å. The Ba(1)-Tc(2) bond length is 1.85 Å. Both Ba(1)-Tc(1) bond lengths are 1.67 Å. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to three equivalent Tc(1) atoms. All Ba(2)-Tc(1) bond lengths are 1.51 Å. In the third Ba site, Ba(6) is bonded in a single-bond geometry to one Tc(2) atom. The Ba(6)-Tc(2) bond length is 0.83 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 3-coordinate geometry to one Ba(2) and two equivalent Ba(1) atoms. In the second Tc site, Tc(2) is bonded in a trigonal non-coplanar geometry to three equivalent Ba(1) and three equivalent Ba(6) atoms.