The material described by Ta2Ni3S8 crystallizes in the orthorhombic Pbam space group. Ta(1) is bonded in a 6-coordinate geometry to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one S(1), two equivalent S(2), and two equivalent S(4) atoms to form distorted edge-sharing NiS5 square pyramids. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ta(1), one Ni(1), and one Ni(2) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Ni(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to two equivalent Ta(1) and one Ni(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Ta2Ni3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.328
_cell_length_b   10.285
_cell_length_c   14.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   487.214
_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  0.500  0.193  0.124  1.0
  Ta  Ta1  1  0.500  0.693  0.376  1.0
  Ta  Ta2  1  0.500  0.307  0.624  1.0
  Ta  Ta3  1  0.500  0.807  0.876  1.0
  Ni  Ni4  1  0.000  0.358  0.229  1.0
  Ni  Ni5  1  0.000  0.642  0.771  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.858  0.271  1.0
  Ni  Ni8  1  0.000  0.142  0.729  1.0
  Ni  Ni9  1  0.000  0.500  0.500  1.0
  S  S10  1  0.000  0.981  0.845  1.0
  S  S11  1  0.500  0.738  0.211  1.0
  S  S12  1  0.500  0.762  0.711  1.0
  S  S13  1  0.000  0.519  0.345  1.0
  S  S14  1  0.500  0.238  0.289  1.0
  S  S15  1  0.000  0.714  0.502  1.0
  S  S16  1  0.000  0.214  0.998  1.0
  S  S17  1  0.500  0.572  0.863  1.0
  S  S18  1  0.000  0.286  0.498  1.0
  S  S19  1  0.500  0.428  0.137  1.0
  S  S20  1  0.500  0.072  0.637  1.0
  S  S21  1  0.000  0.019  0.155  1.0
  S  S22  1  0.500  0.928  0.363  1.0
  S  S23  1  0.000  0.786  0.002  1.0
  S  S24  1  0.500  0.262  0.789  1.0
  S  S25  1  0.000  0.481  0.655  1.0
[/CIF]
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The material described by Ta2Ni3S8 crystallizes in the orthorhombic Pbam space group. Ta(1) is bonded in a 6-coordinate geometry to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one S(1), two equivalent S(2), and two equivalent S(4) atoms to form distorted edge-sharing NiS5 square pyramids. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ta(1), one Ni(1), and one Ni(2) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Ni(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to two equivalent Ta(1) and one Ni(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Ta2Ni3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.328
_cell_length_b   10.285
_cell_length_c   14.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   487.214
_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  0.500  0.193  0.124  1.0
  Ta  Ta1  1  0.500  0.693  0.376  1.0
  Ta  Ta2  1  0.500  0.307  0.624  1.0
  Ta  Ta3  1  0.500  0.807  0.876  1.0
  Ni  Ni4  1  0.000  0.358  0.229  1.0
  Ni  Ni5  1  0.000  0.642  0.771  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.858  0.271  1.0
  Ni  Ni8  1  0.000  0.142  0.729  1.0
  Ni  Ni9  1  0.000  0.500  0.500  1.0
  S  S10  1  0.000  0.981  0.845  1.0
  S  S11  1  0.500  0.738  0.211  1.0
  S  S12  1  0.500  0.762  0.711  1.0
  S  S13  1  0.000  0.519  0.345  1.0
  S  S14  1  0.500  0.238  0.289  1.0
  S  S15  1  0.000  0.714  0.502  1.0
  S  S16  1  0.000  0.214  0.998  1.0
  S  S17  1  0.500  0.572  0.863  1.0
  S  S18  1  0.000  0.286  0.498  1.0
  S  S19  1  0.500  0.428  0.137  1.0
  S  S20  1  0.500  0.072  0.637  1.0
  S  S21  1  0.000  0.019  0.155  1.0
  S  S22  1  0.500  0.928  0.363  1.0
  S  S23  1  0.000  0.786  0.002  1.0
  S  S24  1  0.500  0.262  0.789  1.0
  S  S25  1  0.000  0.481  0.655  1.0
[/CIF]
.