The structure described by Ta9(FeS3)2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to two equivalent Fe(1), one S(2), and two equivalent S(1) atoms. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. Fe(1) is bonded in a 6-coordinate geometry to six equivalent Ta(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Ta(2) and four equivalent Ta(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ta(1) and two equivalent Ta(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta9(FeS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.252
_cell_length_b   10.252
_cell_length_c   3.292
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   299.643
_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
  Ta  Ta0  1  0.465  0.263  0.500  1.0
  Ta  Ta1  1  0.541  0.541  0.000  1.0
  Ta  Ta2  1  0.798  0.535  0.500  1.0
  Ta  Ta3  1  0.202  0.737  0.500  1.0
  Ta  Ta4  1  0.535  0.798  0.500  1.0
  Ta  Ta5  1  0.263  0.465  0.500  1.0
  Ta  Ta6  1  0.459  0.000  0.000  1.0
  Ta  Ta7  1  0.737  0.202  0.500  1.0
  Ta  Ta8  1  0.000  0.459  0.000  1.0
  Fe  Fe9  1  0.333  0.667  0.000  1.0
  Fe  Fe10  1  0.667  0.333  0.000  1.0
  S  S11  1  0.704  0.000  0.000  1.0
  S  S12  1  0.276  0.000  0.500  1.0
  S  S13  1  0.724  0.724  0.500  1.0
  S  S14  1  0.000  0.276  0.500  1.0
  S  S15  1  0.000  0.704  0.000  1.0
  S  S16  1  0.296  0.296  0.000  1.0
[/CIF]
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The structure described by Ta9(FeS3)2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to two equivalent Fe(1), one S(2), and two equivalent S(1) atoms. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. Fe(1) is bonded in a 6-coordinate geometry to six equivalent Ta(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Ta(2) and four equivalent Ta(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ta(1) and two equivalent Ta(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta9(FeS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.252
_cell_length_b   10.252
_cell_length_c   3.292
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   299.643
_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
  Ta  Ta0  1  0.465  0.263  0.500  1.0
  Ta  Ta1  1  0.541  0.541  0.000  1.0
  Ta  Ta2  1  0.798  0.535  0.500  1.0
  Ta  Ta3  1  0.202  0.737  0.500  1.0
  Ta  Ta4  1  0.535  0.798  0.500  1.0
  Ta  Ta5  1  0.263  0.465  0.500  1.0
  Ta  Ta6  1  0.459  0.000  0.000  1.0
  Ta  Ta7  1  0.737  0.202  0.500  1.0
  Ta  Ta8  1  0.000  0.459  0.000  1.0
  Fe  Fe9  1  0.333  0.667  0.000  1.0
  Fe  Fe10  1  0.667  0.333  0.000  1.0
  S  S11  1  0.704  0.000  0.000  1.0
  S  S12  1  0.276  0.000  0.500  1.0
  S  S13  1  0.724  0.724  0.500  1.0
  S  S14  1  0.000  0.276  0.500  1.0
  S  S15  1  0.000  0.704  0.000  1.0
  S  S16  1  0.296  0.296  0.000  1.0
[/CIF]
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