The crystal structure described by (TaSe4)2I crystallizes in the tetragonal I422 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. In the second Ta site, Ta(2) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(2), and one Se(2) atom. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Ta(1), one Ta(2), one Se(1), and one I(1) atom. I(1) is bonded in a distorted square co-planar geometry to four equivalent Se(2) atoms. is represented by the CIF card [CIF]
data_Ta2Se8I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.496
_cell_length_b   9.496
_cell_length_c   9.496
_cell_angle_alpha   117.923
_cell_angle_beta   117.923
_cell_angle_gamma   93.636
_symmetry_Int_Tables_number   1
_cell_volume   623.049
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.250  0.750  0.500  1.0
  Ta  Ta1  1  0.750  0.250  0.500  1.0
  Ta  Ta2  1  0.000  0.500  0.500  1.0
  Ta  Ta3  1  0.500  0.000  0.500  1.0
  Se  Se4  1  0.340  0.676  0.755  1.0
  Se  Se5  1  0.920  0.585  0.245  1.0
  Se  Se6  1  0.324  0.660  0.245  1.0
  Se  Se7  1  0.585  0.340  0.664  1.0
  Se  Se8  1  0.676  0.920  0.336  1.0
  Se  Se9  1  0.660  0.415  0.336  1.0
  Se  Se10  1  0.196  0.998  0.434  1.0
  Se  Se11  1  0.998  0.565  0.803  1.0
  Se  Se12  1  0.762  0.196  0.197  1.0
  Se  Se13  1  0.435  0.002  0.197  1.0
  Se  Se14  1  0.804  0.238  0.803  1.0
  Se  Se15  1  0.565  0.762  0.566  1.0
  Se  Se16  1  0.002  0.804  0.566  1.0
  Se  Se17  1  0.238  0.435  0.434  1.0
  Se  Se18  1  0.415  0.080  0.755  1.0
  Se  Se19  1  0.080  0.324  0.664  1.0
  I  I20  1  0.846  0.846  0.000  1.0
  I  I21  1  0.154  0.154  0.000  1.0
[/CIF]
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The crystal structure described by (TaSe4)2I crystallizes in the tetragonal I422 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. In the second Ta site, Ta(2) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(2), and one Se(2) atom. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Ta(1), one Ta(2), one Se(1), and one I(1) atom. I(1) is bonded in a distorted square co-planar geometry to four equivalent Se(2) atoms. is represented by the CIF card [CIF]
data_Ta2Se8I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.496
_cell_length_b   9.496
_cell_length_c   9.496
_cell_angle_alpha   117.923
_cell_angle_beta   117.923
_cell_angle_gamma   93.636
_symmetry_Int_Tables_number   1
_cell_volume   623.049
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.250  0.750  0.500  1.0
  Ta  Ta1  1  0.750  0.250  0.500  1.0
  Ta  Ta2  1  0.000  0.500  0.500  1.0
  Ta  Ta3  1  0.500  0.000  0.500  1.0
  Se  Se4  1  0.340  0.676  0.755  1.0
  Se  Se5  1  0.920  0.585  0.245  1.0
  Se  Se6  1  0.324  0.660  0.245  1.0
  Se  Se7  1  0.585  0.340  0.664  1.0
  Se  Se8  1  0.676  0.920  0.336  1.0
  Se  Se9  1  0.660  0.415  0.336  1.0
  Se  Se10  1  0.196  0.998  0.434  1.0
  Se  Se11  1  0.998  0.565  0.803  1.0
  Se  Se12  1  0.762  0.196  0.197  1.0
  Se  Se13  1  0.435  0.002  0.197  1.0
  Se  Se14  1  0.804  0.238  0.803  1.0
  Se  Se15  1  0.565  0.762  0.566  1.0
  Se  Se16  1  0.002  0.804  0.566  1.0
  Se  Se17  1  0.238  0.435  0.434  1.0
  Se  Se18  1  0.415  0.080  0.755  1.0
  Se  Se19  1  0.080  0.324  0.664  1.0
  I  I20  1  0.846  0.846  0.000  1.0
  I  I21  1  0.154  0.154  0.000  1.0
[/CIF]
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