data_TaS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaS2
_chemical_formula_sum   'Ta1 S2'
_cell_volume   59.52
_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  Ta2  1  0.0  0.0  0.0  1.0
  S  S0  1  0.0  0.94  0.54  1.0
  S  S1  1  0.68  0.97  0.54  1.0

data_TaS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaS2
_chemical_formula_sum   'Ta1 S2'
_cell_volume   59.52
_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  0.0  0.0  0.0  1.0
  S  S1  1  -0.0  0.94  0.54  1.0
  S  S2  1  0.68  0.97  0.54  1.0

Ta S S
TaS2 crystallizes in the triclinic P1 space group. Ta(1) is bonded in a 10-coordinate geometry to six equivalent Ta(1), two equivalent S(1), and two equivalent S(2) atoms. All Ta(1)-Ta(1) bond lengths are 3.36 Å. There is one shorter (2.80 Å) and one longer (3.29 Å) Ta(1)-S(1) bond length. There is one shorter (3.00 Å) and one longer (3.41 Å) Ta(1)-S(2) bond length. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Ta(1) and two equivalent S(2) atoms. There is one shorter (1.12 Å) and one longer (2.25 Å) S(1)-S(2) bond length. In the second S site, S(2) is bonded in a distorted single-bond geometry to two equivalent Ta(1) and two equivalent S(1) atoms.