The crystal structure described by Tc3Se4I crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Tc sites. In the first Tc site, Tc(1) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one I(1) atom to form distorted TcSe4I square pyramids that share  a cornercorner with one Tc(2)Se4I square pyramid,  a cornercorner with one Tc(3)Se5 square pyramid, edges with two equivalent Tc(2)Se4I square pyramids, and edges with two equivalent Tc(3)Se5 square pyramids. In the second Tc site, Tc(2) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one I(1) atom to form distorted TcSe4I square pyramids that share  a cornercorner with one Tc(1)Se4I square pyramid,  a cornercorner with one Tc(3)Se5 square pyramid, edges with two equivalent Tc(1)Se4I square pyramids, and edges with two equivalent Tc(3)Se5 square pyramids. In the third Tc site, Tc(3) is bonded to one Se(2), one Se(3), one Se(4), and two equivalent Se(1) atoms to form distorted TcSe5 square pyramids that share  a cornercorner with one Tc(1)Se4I square pyramid,  a cornercorner with one Tc(2)Se4I square pyramid,  an edgeedge with one Tc(3)Se5 square pyramid, edges with two equivalent Tc(1)Se4I square pyramids, and edges with two equivalent Tc(2)Se4I square pyramids. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Tc(1), one Tc(2), and two equivalent Tc(3) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Tc(1), one Tc(2), and one Tc(3) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Tc(1), one Tc(2), and one Tc(3) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Tc(1), one Tc(2), and one Tc(3) atom. I(1) is bonded in a bent 120 degrees geometry to one Tc(1) and one Tc(2) atom. is represented by the CIF card [CIF]
data_Tc3Se4I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.249
_cell_length_b   6.685
_cell_length_c   11.465
_cell_angle_alpha   64.937
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   850.425
_cell_formula_units_Z   4
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
  Tc  Tc0  1  0.555  0.041  0.339  1.0
  Tc  Tc1  1  0.945  0.041  0.839  1.0
  Tc  Tc2  1  0.445  0.959  0.661  1.0
  Tc  Tc3  1  0.055  0.959  0.161  1.0
  Tc  Tc4  1  0.358  0.964  0.450  1.0
  Tc  Tc5  1  0.142  0.964  0.950  1.0
  Tc  Tc6  1  0.642  0.036  0.550  1.0
  Tc  Tc7  1  0.858  0.036  0.050  1.0
  Tc  Tc8  1  0.523  0.698  0.560  1.0
  Tc  Tc9  1  0.977  0.698  0.060  1.0
  Tc  Tc10  1  0.477  0.302  0.440  1.0
  Tc  Tc11  1  0.023  0.302  0.940  1.0
  Se  Se12  1  0.434  0.732  0.343  1.0
  Se  Se13  1  0.066  0.732  0.843  1.0
  Se  Se14  1  0.566  0.268  0.657  1.0
  Se  Se15  1  0.934  0.268  0.157  1.0
  Se  Se16  1  0.338  0.638  0.665  1.0
  Se  Se17  1  0.162  0.638  0.165  1.0
  Se  Se18  1  0.662  0.362  0.335  1.0
  Se  Se19  1  0.838  0.362  0.835  1.0
  Se  Se20  1  0.396  0.296  0.240  1.0
  Se  Se21  1  0.104  0.296  0.740  1.0
  Se  Se22  1  0.604  0.704  0.760  1.0
  Se  Se23  1  0.896  0.704  0.260  1.0
  Se  Se24  1  0.707  0.782  0.456  1.0
  Se  Se25  1  0.793  0.782  0.956  1.0
  Se  Se26  1  0.293  0.218  0.544  1.0
  Se  Se27  1  0.207  0.218  0.044  1.0
  I  I28  1  0.134  0.889  0.408  1.0
  I  I29  1  0.366  0.889  0.908  1.0
  I  I30  1  0.866  0.111  0.592  1.0
  I  I31  1  0.634  0.111  0.092  1.0
[/CIF]
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The crystal structure described by Tc3Se4I crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Tc sites. In the first Tc site, Tc(1) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one I(1) atom to form distorted TcSe4I square pyramids that share  a cornercorner with one Tc(2)Se4I square pyramid,  a cornercorner with one Tc(3)Se5 square pyramid, edges with two equivalent Tc(2)Se4I square pyramids, and edges with two equivalent Tc(3)Se5 square pyramids. In the second Tc site, Tc(2) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one I(1) atom to form distorted TcSe4I square pyramids that share  a cornercorner with one Tc(1)Se4I square pyramid,  a cornercorner with one Tc(3)Se5 square pyramid, edges with two equivalent Tc(1)Se4I square pyramids, and edges with two equivalent Tc(3)Se5 square pyramids. In the third Tc site, Tc(3) is bonded to one Se(2), one Se(3), one Se(4), and two equivalent Se(1) atoms to form distorted TcSe5 square pyramids that share  a cornercorner with one Tc(1)Se4I square pyramid,  a cornercorner with one Tc(2)Se4I square pyramid,  an edgeedge with one Tc(3)Se5 square pyramid, edges with two equivalent Tc(1)Se4I square pyramids, and edges with two equivalent Tc(2)Se4I square pyramids. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Tc(1), one Tc(2), and two equivalent Tc(3) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Tc(1), one Tc(2), and one Tc(3) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Tc(1), one Tc(2), and one Tc(3) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Tc(1), one Tc(2), and one Tc(3) atom. I(1) is bonded in a bent 120 degrees geometry to one Tc(1) and one Tc(2) atom. is represented by the CIF card [CIF]
data_Tc3Se4I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.249
_cell_length_b   6.685
_cell_length_c   11.465
_cell_angle_alpha   64.937
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   850.425
_cell_formula_units_Z   4
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
  Tc  Tc0  1  0.555  0.041  0.339  1.0
  Tc  Tc1  1  0.945  0.041  0.839  1.0
  Tc  Tc2  1  0.445  0.959  0.661  1.0
  Tc  Tc3  1  0.055  0.959  0.161  1.0
  Tc  Tc4  1  0.358  0.964  0.450  1.0
  Tc  Tc5  1  0.142  0.964  0.950  1.0
  Tc  Tc6  1  0.642  0.036  0.550  1.0
  Tc  Tc7  1  0.858  0.036  0.050  1.0
  Tc  Tc8  1  0.523  0.698  0.560  1.0
  Tc  Tc9  1  0.977  0.698  0.060  1.0
  Tc  Tc10  1  0.477  0.302  0.440  1.0
  Tc  Tc11  1  0.023  0.302  0.940  1.0
  Se  Se12  1  0.434  0.732  0.343  1.0
  Se  Se13  1  0.066  0.732  0.843  1.0
  Se  Se14  1  0.566  0.268  0.657  1.0
  Se  Se15  1  0.934  0.268  0.157  1.0
  Se  Se16  1  0.338  0.638  0.665  1.0
  Se  Se17  1  0.162  0.638  0.165  1.0
  Se  Se18  1  0.662  0.362  0.335  1.0
  Se  Se19  1  0.838  0.362  0.835  1.0
  Se  Se20  1  0.396  0.296  0.240  1.0
  Se  Se21  1  0.104  0.296  0.740  1.0
  Se  Se22  1  0.604  0.704  0.760  1.0
  Se  Se23  1  0.896  0.704  0.260  1.0
  Se  Se24  1  0.707  0.782  0.456  1.0
  Se  Se25  1  0.793  0.782  0.956  1.0
  Se  Se26  1  0.293  0.218  0.544  1.0
  Se  Se27  1  0.207  0.218  0.044  1.0
  I  I28  1  0.134  0.889  0.408  1.0
  I  I29  1  0.366  0.889  0.908  1.0
  I  I30  1  0.866  0.111  0.592  1.0
  I  I31  1  0.634  0.111  0.092  1.0
[/CIF]
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