data_TaAg7S6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.45
_cell_length_c   13.1
_cell_angle_alpha   90.0
_cell_angle_beta   125.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAg7S6
_chemical_formula_sum   'Ta2 Ag14 S12'
_cell_volume   612.03
_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  0.98  0.88  0.04  1.0
  Ta  Ta1  1  0.18  0.57  0.37  1.0
  Ag  Ag2  1  0.79  0.82  0.05  1.0
  Ag  Ag3  1  0.63  0.8  0.56  1.0
  Ag  Ag4  1  0.46  0.5  0.52  1.0
  Ag  Ag5  1  0.7  0.3  0.35  1.0
  Ag  Ag6  1  0.47  0.89  0.59  1.0
  Ag  Ag7  1  0.59  0.63  0.72  1.0
  Ag  Ag8  1  0.71  0.3  0.55  1.0
  Ag  Ag9  1  0.28  0.55  0.26  1.0
  Ag  Ag10  1  0.49  0.25  0.82  1.0
  Ag  Ag11  1  0.52  0.15  0.22  1.0
  Ag  Ag12  1  0.51  0.14  0.01  1.0
  Ag  Ag13  1  0.44  0.65  0.23  1.0
  Ag  Ag14  1  0.29  0.2  0.48  1.0
  Ag  Ag15  1  0.66  0.95  0.85  1.0
  S  S16  1  0.89  0.74  0.88  1.0
  S  S17  1  0.32  0.81  0.88  1.0
  S  S18  1  0.72  0.79  0.22  1.0
  S  S19  1  0.13  0.63  0.55  1.0
  S  S20  1  0.91  0.65  0.55  1.0
  S  S21  1  0.12  0.94  0.48  1.0
  S  S22  1  0.06  0.57  0.01  1.0
  S  S23  1  0.26  0.87  0.34  1.0
  S  S24  1  0.12  0.41  0.33  1.0
  S  S25  1  0.69  0.71  0.54  1.0
  S  S26  1  0.92  0.51  0.15  1.0
  S  S27  1  0.31  0.03  0.67  1.0

data_TaAg7S6
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.45
_cell_length_b   7.71
_cell_length_c   10.67
_cell_angle_alpha   90.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAg7S6
_chemical_formula_sum   'Ta2 Ag14 S12'
_cell_volume   612.03
_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  0.57  0.19  0.37  1.0
  Ta  Ta1  1  0.88  0.06  0.04  1.0
  Ag  Ag2  1  0.14  0.51  0.01  1.0
  Ag  Ag3  1  0.15  0.71  0.22  1.0
  Ag  Ag4  1  0.2  0.19  0.48  1.0
  Ag  Ag5  1  0.25  0.33  0.82  1.0
  Ag  Ag6  1  0.3  0.84  0.55  1.0
  Ag  Ag7  1  0.3  0.64  0.35  1.0
  Ag  Ag8  1  0.5  0.06  0.52  1.0
  Ag  Ag9  1  0.55  0.99  0.26  1.0
  Ag  Ag10  1  0.63  0.13  0.72  1.0
  Ag  Ag11  1  0.65  0.79  0.23  1.0
  Ag  Ag12  1  0.8  0.92  0.56  1.0
  Ag  Ag13  1  0.82  0.26  0.05  1.0
  Ag  Ag14  1  0.89  0.12  0.59  1.0
  Ag  Ag15  1  0.95  0.19  0.85  1.0
  S  S16  1  0.03  0.35  0.67  1.0
  S  S17  1  0.41  0.22  0.33  1.0
  S  S18  1  0.51  0.23  0.15  1.0
  S  S19  1  0.57  0.95  0.01  1.0
  S  S20  1  0.63  0.43  0.55  1.0
  S  S21  1  0.65  0.64  0.55  1.0
  S  S22  1  0.71  0.86  0.54  1.0
  S  S23  1  0.74  0.99  0.88  1.0
  S  S24  1  0.79  0.51  0.22  1.0
  S  S25  1  0.81  0.56  0.88  1.0
  S  S26  1  0.87  0.09  0.34  1.0
  S  S27  1  0.94  0.36  0.48  1.0

Ta Ta Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag S S S S S S S S S S S S
Ag7TaS6 crystallizes in the triclinic P1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Ag(1), one S(1), and one S(7) atom. The Ta(1)-Ag(1) bond length is 1.68 Å. The Ta(1)-S(1) bond length is 2.05 Å. The Ta(1)-S(7) bond length is 2.43 Å. In the second Ta site, Ta(2) is bonded in a distorted single-bond geometry to one Ag(3), one Ag(8), one S(11), one S(3), one S(4), one S(8), and one S(9) atom. The Ta(2)-Ag(3) bond length is 1.99 Å. The Ta(2)-Ag(8) bond length is 1.93 Å. The Ta(2)-S(11) bond length is 2.45 Å. The Ta(2)-S(3) bond length is 3.37 Å. The Ta(2)-S(4) bond length is 2.70 Å. The Ta(2)-S(8) bond length is 2.43 Å. The Ta(2)-S(9) bond length is 1.21 Å. There are fourteen inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 1-coordinate geometry to one Ta(1), one S(11), one S(2), and one S(3) atom. The Ag(1)-S(11) bond length is 2.52 Å. The Ag(1)-S(2) bond length is 2.94 Å. The Ag(1)-S(3) bond length is 2.59 Å. In the second Ag site, Ag(2) is bonded in a single-bond geometry to one Ag(5) and one S(10) atom. The Ag(2)-Ag(5) bond length is 1.72 Å. The Ag(2)-S(10) bond length is 0.85 Å. In the third Ag site, Ag(3) is bonded in a distorted water-like geometry to one Ta(2), one Ag(7), one S(10), and one S(4) atom. The Ag(3)-Ag(7) bond length is 2.26 Å. The Ag(3)-S(10) bond length is 2.22 Å. The Ag(3)-S(4) bond length is 3.02 Å. In the fourth Ag site, Ag(4) is bonded in a 1-coordinate geometry to one Ag(10) and one Ag(7) atom. The Ag(4)-Ag(10) bond length is 1.84 Å. The Ag(4)-Ag(7) bond length is 2.68 Å. In the fifth Ag site, Ag(5) is bonded in a 3-coordinate geometry to one Ag(2), one S(12), one S(4), and one S(6) atom. The Ag(5)-S(12) bond length is 2.21 Å. The Ag(5)-S(4) bond length is 3.09 Å. The Ag(5)-S(6) bond length is 2.27 Å. In the sixth Ag site, Ag(6) is bonded in a distorted single-bond geometry to one S(1) and one S(4) atom. The Ag(6)-S(1) bond length is 2.13 Å. The Ag(6)-S(4) bond length is 2.94 Å. In the seventh Ag site, Ag(7) is bonded in a 5-coordinate geometry to one Ag(13), one Ag(3), one Ag(4), one S(10), and one S(5) atom. The Ag(7)-Ag(13) bond length is 2.92 Å. The Ag(7)-S(10) bond length is 3.04 Å. The Ag(7)-S(5) bond length is 3.05 Å. In the eighth Ag site, Ag(8) is bonded in a 6-coordinate geometry to one Ta(2), one Ag(12), one S(11), one S(7), one S(8), and one S(9) atom. The Ag(8)-Ag(12) bond length is 1.72 Å. The Ag(8)-S(11) bond length is 2.27 Å. The Ag(8)-S(7) bond length is 2.68 Å. The Ag(8)-S(8) bond length is 2.65 Å. The Ag(8)-S(9) bond length is 2.21 Å. In the ninth Ag site, Ag(9) is bonded in a distorted single-bond geometry to one S(12) atom. The Ag(9)-S(12) bond length is 2.26 Å. In the tenth Ag site, Ag(10) is bonded in a 3-coordinate geometry to one Ag(11), one Ag(4), and one S(3) atom. The Ag(10)-Ag(11) bond length is 2.68 Å. The Ag(10)-S(3) bond length is 3.05 Å. In the eleventh Ag site, Ag(11) is bonded in a 1-coordinate geometry to one Ag(10) and one S(2) atom. The Ag(11)-S(2) bond length is 2.84 Å. In the twelfth Ag site, Ag(12) is bonded in a 3-coordinate geometry to one Ag(8), one S(3), and one S(7) atom. The Ag(12)-S(3) bond length is 2.43 Å. The Ag(12)-S(7) bond length is 2.69 Å. In the thirteenth Ag site, Ag(13) is bonded in a 2-coordinate geometry to one Ag(7), one S(12), one S(6), and one S(9) atom. The Ag(13)-S(12) bond length is 2.64 Å. The Ag(13)-S(6) bond length is 2.33 Å. The Ag(13)-S(9) bond length is 2.26 Å. In the fourteenth Ag site, Ag(14) is bonded in a 2-coordinate geometry to one S(1), one S(12), and one S(2) atom. The Ag(14)-S(1) bond length is 2.22 Å. The Ag(14)-S(12) bond length is 2.43 Å. The Ag(14)-S(2) bond length is 3.02 Å. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ta(1), one Ag(14), one Ag(6), and one S(7) atom. The S(1)-S(7) bond length is 1.91 Å. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ag(1), one Ag(11), and one Ag(14) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Ta(2), one Ag(1), one Ag(10), and one Ag(12) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ta(2), one Ag(3), one Ag(5), one Ag(6), one S(5), and one S(6) atom. The S(4)-S(5) bond length is 1.66 Å. The S(4)-S(6) bond length is 2.48 Å. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Ag(7), one S(10), and one S(4) atom. The S(5)-S(10) bond length is 1.72 Å. In the sixth S site, S(6) is bonded in a 2-coordinate geometry to one Ag(13), one Ag(5), one S(12), and one S(4) atom. The S(6)-S(12) bond length is 2.13 Å. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Ta(1), one Ag(12), one Ag(8), one S(1), and one S(11) atom. The S(7)-S(11) bond length is 2.58 Å. In the eighth S site, S(8) is bonded in a 1-coordinate geometry to one Ta(2) and one Ag(8) atom. In the ninth S site, S(9) is bonded in a single-bond geometry to one Ta(2), one Ag(13), one Ag(8), and one S(11) atom. The S(9)-S(11) bond length is 2.13 Å. In the tenth S site, S(10) is bonded in a distorted single-bond geometry to one Ag(2), one Ag(3), one Ag(7), and one S(5) atom. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to one Ta(2), one Ag(1), one Ag(8), one S(7), and one S(9) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Ag(13), one Ag(14), one Ag(5), one Ag(9), and one S(6) atom.