The crystal structure described by Ta2S crystallizes in the orthorhombic Pbcm space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent Ta(1), two equivalent Ta(4), four equivalent Ta(2), and four equivalent Ta(3) atoms to form TaTa12 cuboctahedra that share corners with two equivalent Ta(1)Ta12 cuboctahedra, corners with two equivalent S(2)Ta6 pentagonal pyramids, corners with six equivalent S(1)Ta4 trigonal pyramids, edges with two equivalent S(2)Ta6 pentagonal pyramids, edges with two equivalent S(1)Ta4 trigonal pyramids, faces with two equivalent Ta(1)Ta12 cuboctahedra, faces with two equivalent S(2)Ta6 pentagonal pyramids, and faces with two equivalent S(1)Ta4 trigonal pyramids. In the second Ta site, Ta(2) is bonded in a distorted T-shaped geometry to two equivalent Ta(1), one S(1), and two equivalent S(2) atoms. In the third Ta site, Ta(3) is bonded in a 3-coordinate geometry to two equivalent Ta(1), one S(2), and two equivalent S(1) atoms. In the fourth Ta site, Ta(4) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ta(2), one Ta(4), and two equivalent Ta(3) atoms to form distorted STa4 trigonal pyramids that share corners with three equivalent Ta(1)Ta12 cuboctahedra, corners with four equivalent S(2)Ta6 pentagonal pyramids, corners with three equivalent S(1)Ta4 trigonal pyramids,  an edgeedge with one Ta(1)Ta12 cuboctahedra, and  a faceface with one Ta(1)Ta12 cuboctahedra. In the second S site, S(2) is bonded to two equivalent Ta(3) and four equivalent Ta(2) atoms to form distorted STa6 pentagonal pyramids that share corners with two equivalent Ta(1)Ta12 cuboctahedra, corners with eight equivalent S(1)Ta4 trigonal pyramids, edges with two equivalent Ta(1)Ta12 cuboctahedra, edges with two equivalent S(2)Ta6 pentagonal pyramids, and faces with two equivalent Ta(1)Ta12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.620
_cell_length_b   7.392
_cell_length_c   15.267
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   634.271
_cell_formula_units_Z   12
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  0.133  0.009  0.250  1.0
  Ta  Ta1  1  0.104  0.905  0.591  1.0
  Ta  Ta2  1  0.896  0.718  0.155  1.0
  Ta  Ta3  1  0.604  0.095  0.909  1.0
  Ta  Ta4  1  0.604  0.718  0.845  1.0
  Ta  Ta5  1  0.867  0.991  0.750  1.0
  Ta  Ta6  1  0.104  0.282  0.655  1.0
  Ta  Ta7  1  0.896  0.095  0.409  1.0
  Ta  Ta8  1  0.896  0.095  0.091  1.0
  Ta  Ta9  1  0.628  0.350  0.750  1.0
  Ta  Ta10  1  0.396  0.282  0.345  1.0
  Ta  Ta11  1  0.872  0.350  0.250  1.0
  Ta  Ta12  1  0.633  0.991  0.250  1.0
  Ta  Ta13  1  0.396  0.905  0.091  1.0
  Ta  Ta14  1  0.396  0.905  0.409  1.0
  Ta  Ta15  1  0.367  0.009  0.750  1.0
  Ta  Ta16  1  0.396  0.282  0.155  1.0
  Ta  Ta17  1  0.104  0.282  0.845  1.0
  Ta  Ta18  1  0.896  0.718  0.345  1.0
  Ta  Ta19  1  0.604  0.718  0.655  1.0
  Ta  Ta20  1  0.604  0.095  0.591  1.0
  Ta  Ta21  1  0.128  0.650  0.750  1.0
  Ta  Ta22  1  0.104  0.905  0.909  1.0
  Ta  Ta23  1  0.372  0.650  0.250  1.0
  S  S24  1  0.267  0.588  0.098  1.0
  S  S25  1  0.733  0.412  0.902  1.0
  S  S26  1  0.250  0.178  0.500  1.0
  S  S27  1  0.750  0.822  0.000  1.0
  S  S28  1  0.267  0.588  0.402  1.0
  S  S29  1  0.250  0.178  0.000  1.0
  S  S30  1  0.767  0.412  0.098  1.0
  S  S31  1  0.233  0.588  0.598  1.0
  S  S32  1  0.733  0.412  0.598  1.0
  S  S33  1  0.233  0.588  0.902  1.0
  S  S34  1  0.750  0.822  0.500  1.0
  S  S35  1  0.767  0.412  0.402  1.0
[/CIF]
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The crystal structure described by Ta2S crystallizes in the orthorhombic Pbcm space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent Ta(1), two equivalent Ta(4), four equivalent Ta(2), and four equivalent Ta(3) atoms to form TaTa12 cuboctahedra that share corners with two equivalent Ta(1)Ta12 cuboctahedra, corners with two equivalent S(2)Ta6 pentagonal pyramids, corners with six equivalent S(1)Ta4 trigonal pyramids, edges with two equivalent S(2)Ta6 pentagonal pyramids, edges with two equivalent S(1)Ta4 trigonal pyramids, faces with two equivalent Ta(1)Ta12 cuboctahedra, faces with two equivalent S(2)Ta6 pentagonal pyramids, and faces with two equivalent S(1)Ta4 trigonal pyramids. In the second Ta site, Ta(2) is bonded in a distorted T-shaped geometry to two equivalent Ta(1), one S(1), and two equivalent S(2) atoms. In the third Ta site, Ta(3) is bonded in a 3-coordinate geometry to two equivalent Ta(1), one S(2), and two equivalent S(1) atoms. In the fourth Ta site, Ta(4) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ta(2), one Ta(4), and two equivalent Ta(3) atoms to form distorted STa4 trigonal pyramids that share corners with three equivalent Ta(1)Ta12 cuboctahedra, corners with four equivalent S(2)Ta6 pentagonal pyramids, corners with three equivalent S(1)Ta4 trigonal pyramids,  an edgeedge with one Ta(1)Ta12 cuboctahedra, and  a faceface with one Ta(1)Ta12 cuboctahedra. In the second S site, S(2) is bonded to two equivalent Ta(3) and four equivalent Ta(2) atoms to form distorted STa6 pentagonal pyramids that share corners with two equivalent Ta(1)Ta12 cuboctahedra, corners with eight equivalent S(1)Ta4 trigonal pyramids, edges with two equivalent Ta(1)Ta12 cuboctahedra, edges with two equivalent S(2)Ta6 pentagonal pyramids, and faces with two equivalent Ta(1)Ta12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.620
_cell_length_b   7.392
_cell_length_c   15.267
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   634.271
_cell_formula_units_Z   12
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  0.133  0.009  0.250  1.0
  Ta  Ta1  1  0.104  0.905  0.591  1.0
  Ta  Ta2  1  0.896  0.718  0.155  1.0
  Ta  Ta3  1  0.604  0.095  0.909  1.0
  Ta  Ta4  1  0.604  0.718  0.845  1.0
  Ta  Ta5  1  0.867  0.991  0.750  1.0
  Ta  Ta6  1  0.104  0.282  0.655  1.0
  Ta  Ta7  1  0.896  0.095  0.409  1.0
  Ta  Ta8  1  0.896  0.095  0.091  1.0
  Ta  Ta9  1  0.628  0.350  0.750  1.0
  Ta  Ta10  1  0.396  0.282  0.345  1.0
  Ta  Ta11  1  0.872  0.350  0.250  1.0
  Ta  Ta12  1  0.633  0.991  0.250  1.0
  Ta  Ta13  1  0.396  0.905  0.091  1.0
  Ta  Ta14  1  0.396  0.905  0.409  1.0
  Ta  Ta15  1  0.367  0.009  0.750  1.0
  Ta  Ta16  1  0.396  0.282  0.155  1.0
  Ta  Ta17  1  0.104  0.282  0.845  1.0
  Ta  Ta18  1  0.896  0.718  0.345  1.0
  Ta  Ta19  1  0.604  0.718  0.655  1.0
  Ta  Ta20  1  0.604  0.095  0.591  1.0
  Ta  Ta21  1  0.128  0.650  0.750  1.0
  Ta  Ta22  1  0.104  0.905  0.909  1.0
  Ta  Ta23  1  0.372  0.650  0.250  1.0
  S  S24  1  0.267  0.588  0.098  1.0
  S  S25  1  0.733  0.412  0.902  1.0
  S  S26  1  0.250  0.178  0.500  1.0
  S  S27  1  0.750  0.822  0.000  1.0
  S  S28  1  0.267  0.588  0.402  1.0
  S  S29  1  0.250  0.178  0.000  1.0
  S  S30  1  0.767  0.412  0.098  1.0
  S  S31  1  0.233  0.588  0.598  1.0
  S  S32  1  0.733  0.412  0.598  1.0
  S  S33  1  0.233  0.588  0.902  1.0
  S  S34  1  0.750  0.822  0.500  1.0
  S  S35  1  0.767  0.412  0.402  1.0
[/CIF]
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