data_Zn3Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   13.01
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Tc
_chemical_formula_sum   'Zn18 Tc6'
_cell_volume   341.15
_cell_formula_units_Z   6
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
  Zn  Zn6  1  0.34  0.16  0.25  1.0
  Zn  Zn7  1  0.34  0.85  0.25  1.0
  Zn  Zn8  1  0.27  0.51  0.2  1.0
  Zn  Zn9  1  0.36  0.0  0.78  1.0
  Zn  Zn10  1  0.29  0.67  0.73  1.0
  Zn  Zn11  1  0.29  0.34  0.73  1.0
  Zn  Zn12  1  0.0  0.0  0.13  1.0
  Zn  Zn13  1  0.0  0.73  0.2  1.0
  Zn  Zn14  1  0.0  0.28  0.2  1.0
  Zn  Zn15  1  0.92  0.16  0.25  1.0
  Zn  Zn16  1  0.92  0.85  0.25  1.0
  Zn  Zn17  1  0.99  0.51  0.2  1.0
  Zn  Zn18  1  0.9  0.0  0.78  1.0
  Zn  Zn19  1  0.97  0.67  0.73  1.0
  Zn  Zn20  1  0.97  0.34  0.73  1.0
  Zn  Zn21  1  0.63  0.51  0.85  1.0
  Zn  Zn22  1  0.63  0.22  0.78  1.0
  Zn  Zn23  1  0.63  0.79  0.78  1.0
  Tc  Tc0  1  0.0  0.51  0.6  1.0
  Tc  Tc1  1  0.0  0.11  0.74  1.0
  Tc  Tc2  1  0.0  0.9  0.74  1.0
  Tc  Tc3  1  0.63  0.0  0.39  1.0
  Tc  Tc4  1  0.63  0.62  0.24  1.0
  Tc  Tc5  1  0.63  0.39  0.24  1.0

data_Zn3Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.98
_cell_length_b   5.26
_cell_length_c   13.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Tc
_chemical_formula_sum   'Zn18 Tc6'
_cell_volume   341.15
_cell_formula_units_Z   6
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
  Zn  Zn0  1  0.13  0.0  0.0  1.0
  Zn  Zn1  1  0.2  0.27  0.51  1.0
  Zn  Zn2  1  0.2  0.99  0.51  1.0
  Zn  Zn3  1  0.2  -0.0  0.28  1.0
  Zn  Zn4  1  0.2  -0.0  0.73  1.0
  Zn  Zn5  1  0.25  0.34  0.16  1.0
  Zn  Zn6  1  0.25  0.34  0.85  1.0
  Zn  Zn7  1  0.25  0.92  0.16  1.0
  Zn  Zn8  1  0.25  0.92  0.85  1.0
  Zn  Zn9  1  0.73  0.29  0.34  1.0
  Zn  Zn10  1  0.73  0.29  0.67  1.0
  Zn  Zn11  1  0.73  0.97  0.34  1.0
  Zn  Zn12  1  0.73  0.97  0.67  1.0
  Zn  Zn13  1  0.78  0.63  0.22  1.0
  Zn  Zn14  1  0.78  0.63  0.79  1.0
  Zn  Zn15  1  0.78  0.36  0.0  1.0
  Zn  Zn16  1  0.78  0.9  0.0  1.0
  Zn  Zn17  1  0.85  0.63  0.51  1.0
  Tc  Tc18  1  0.24  0.63  0.39  1.0
  Tc  Tc19  1  0.24  0.63  0.62  1.0
  Tc  Tc20  1  0.39  0.63  0.0  1.0
  Tc  Tc21  1  0.6  -0.0  0.51  1.0
  Tc  Tc22  1  0.74  -0.0  0.9  1.0
  Tc  Tc23  1  0.74  -0.0  0.11  1.0

Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Tc Tc Tc Tc Tc Tc
TcZn3 crystallizes in the triclinic P1 space group. There are five inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 4-coordinate geometry to one Zn(12), one Zn(14), one Zn(15), and one Zn(16) atom. The Tc(1)-Zn(12) bond length is 1.97 Å. The Tc(1)-Zn(14) bond length is 2.21 Å. The Tc(1)-Zn(15) bond length is 2.21 Å. The Tc(1)-Zn(16) bond length is 2.32 Å. In the second Tc site, Tc(2) is bonded in a distorted single-bond geometry to one Zn(13), one Zn(17), one Zn(4), and two equivalent Zn(10) atoms. The Tc(2)-Zn(13) bond length is 1.57 Å. The Tc(2)-Zn(17) bond length is 2.42 Å. The Tc(2)-Zn(4) bond length is 2.41 Å. There is one shorter (2.53 Å) and one longer (2.67 Å) Tc(2)-Zn(10) bond length. In the third Tc site, Tc(3) is bonded in a distorted single-bond geometry to one Zn(13), one Zn(18), one Zn(4), and two equivalent Zn(11) atoms. The Tc(3)-Zn(13) bond length is 1.43 Å. The Tc(3)-Zn(18) bond length is 2.42 Å. The Tc(3)-Zn(4) bond length is 2.32 Å. There is one shorter (2.53 Å) and one longer (2.67 Å) Tc(3)-Zn(11) bond length. In the fourth Tc site, Tc(4) is bonded in a 7-coordinate geometry to one Zn(1), one Zn(10), one Zn(11), one Zn(13), one Zn(2), one Zn(4), and one Zn(7) atom. The Tc(4)-Zn(1) bond length is 2.69 Å. The Tc(4)-Zn(10) bond length is 2.69 Å. The Tc(4)-Zn(11) bond length is 2.58 Å. The Tc(4)-Zn(13) bond length is 2.43 Å. The Tc(4)-Zn(2) bond length is 2.58 Å. The Tc(4)-Zn(4) bond length is 2.43 Å. The Tc(4)-Zn(7) bond length is 2.32 Å. In the fifth Tc site, Tc(5,6) is bonded in a 4-coordinate geometry to one Zn(12), one Zn(16), one Zn(3), and one Zn(8) atom. The Tc(5,6)-Zn(12) bond length is 2.41 Å. The Tc(5,6)-Zn(16) bond length is 2.45 Å. The Tc(5,6)-Zn(3) bond length is 2.41 Å. The Tc(5,6)-Zn(8) bond length is 2.42 Å. There are eighteen inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 2-coordinate geometry to one Tc(4) and one Zn(10) atom. The Zn(1)-Zn(10) bond length is 2.17 Å. In the second Zn site, Zn(2) is bonded in a 2-coordinate geometry to one Tc(4) and one Zn(11) atom. The Zn(2)-Zn(11) bond length is 2.17 Å. In the third Zn site, Zn(3) is bonded in a 3-coordinate geometry to two equivalent Tc(5,6) and one Zn(12) atom. The Zn(3)-Zn(12) bond length is 1.48 Å. In the fourth Zn site, Zn(4) is bonded in a 3-coordinate geometry to one Tc(2), one Tc(3), and one Tc(4) atom. In the fifth Zn site, Zn(5) is bonded in a 1-coordinate geometry to one Zn(14) and one Zn(18) atom. The Zn(5)-Zn(14) bond length is 1.72 Å. The Zn(5)-Zn(18) bond length is 2.38 Å. In the sixth Zn site, Zn(6) is bonded in a 1-coordinate geometry to one Zn(15) and one Zn(17) atom. The Zn(6)-Zn(15) bond length is 1.72 Å. The Zn(6)-Zn(17) bond length is 2.38 Å. In the seventh Zn site, Zn(7) is bonded in a 4-coordinate geometry to one Tc(4), one Zn(10), one Zn(11), and one Zn(13) atom. The Zn(7)-Zn(10) bond length is 2.22 Å. The Zn(7)-Zn(11) bond length is 2.08 Å. The Zn(7)-Zn(13) bond length is 1.82 Å. In the eighth Zn site, Zn(8) is bonded in a 2-coordinate geometry to one Tc(5,6) and one Zn(11) atom. The Zn(8)-Zn(11) bond length is 1.64 Å. In the ninth Zn site, Zn(9) is bonded in a 2-coordinate geometry to one Tc(5,6) and one Zn(10) atom. The Zn(9)-Tc(5,6) bond length is 2.42 Å. The Zn(9)-Zn(10) bond length is 1.64 Å. In the tenth Zn site, Zn(10) is bonded in a 6-coordinate geometry to one Tc(4), two equivalent Tc(2), one Zn(1), one Zn(7), and one Zn(9) atom. In the eleventh Zn site, Zn(11) is bonded in a 6-coordinate geometry to one Tc(4), two equivalent Tc(3), one Zn(2), one Zn(7), and one Zn(8) atom. In the twelfth Zn site, Zn(12) is bonded in a distorted rectangular see-saw-like geometry to one Tc(1); two equivalent Tc(5,6); and one Zn(3) atom. In the thirteenth Zn site, Zn(13) is bonded in a 2-coordinate geometry to one Tc(2), one Tc(3), one Tc(4), and one Zn(7) atom. In the fourteenth Zn site, Zn(14) is bonded in a 2-coordinate geometry to one Tc(1), one Zn(18), and one Zn(5) atom. The Zn(14)-Zn(18) bond length is 2.38 Å. In the fifteenth Zn site, Zn(15) is bonded in a 2-coordinate geometry to one Tc(1), one Zn(17), and one Zn(6) atom. The Zn(15)-Zn(17) bond length is 2.38 Å. In the sixteenth Zn site, Zn(16) is bonded in a 3-coordinate geometry to one Tc(1) and two equivalent Tc(5,6) atoms. In the seventeenth Zn site, Zn(17) is bonded in a 3-coordinate geometry to one Tc(2), one Zn(15), and one Zn(6) atom. In the eighteenth Zn site, Zn(18) is bonded in a 3-coordinate geometry to one Tc(3), one Zn(14), and one Zn(5) atom.