The compound described by AuTa5S crystallizes in the cubic F-43m space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ta(3), two equivalent Au(1), and two equivalent S(1) atoms. In the second Ta site, Ta(2) is bonded in a 4-coordinate geometry to two equivalent Ta(3), two equivalent Au(1), and two equivalent S(1) atoms. In the third Ta site, Ta(3) is bonded in a distorted q6 geometry to three equivalent Ta(1), three equivalent Ta(2), three equivalent Ta(3), and three equivalent Ta(4) atoms. In the fourth Ta site, Ta(4) is bonded in a 3-coordinate geometry to three equivalent Ta(3) and three equivalent Au(1) atoms. Au(1) is bonded in a 9-coordinate geometry to three equivalent Ta(1), three equivalent Ta(2), and three equivalent Ta(4) atoms. S(1) is bonded to three equivalent Ta(1) and three equivalent Ta(2) atoms to form corner-sharing STa6 octahedra. The corner-sharing octahedral tilt angles range from 39-63°. is represented by the CIF card [CIF]
data_Ta5AuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.880
_cell_length_b   8.880
_cell_length_c   8.879
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   495.053
_cell_formula_units_Z   4
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  0.697  0.303  0.303  1.0
  Ta  Ta1  1  0.473  0.027  0.027  1.0
  Ta  Ta2  1  0.668  0.668  0.995  1.0
  Ta  Ta3  1  0.697  0.697  0.303  1.0
  Ta  Ta4  1  0.883  0.883  0.352  1.0
  Ta  Ta5  1  0.473  0.027  0.473  1.0
  Ta  Ta6  1  0.303  0.697  0.303  1.0
  Ta  Ta7  1  0.668  0.995  0.668  1.0
  Ta  Ta8  1  0.473  0.473  0.027  1.0
  Ta  Ta9  1  0.352  0.883  0.883  1.0
  Ta  Ta10  1  0.995  0.668  0.668  1.0
  Ta  Ta11  1  0.883  0.352  0.883  1.0
  Ta  Ta12  1  0.668  0.668  0.668  1.0
  Ta  Ta13  1  0.303  0.697  0.697  1.0
  Ta  Ta14  1  0.027  0.473  0.473  1.0
  Ta  Ta15  1  0.027  0.473  0.027  1.0
  Ta  Ta16  1  0.303  0.303  0.697  1.0
  Ta  Ta17  1  0.697  0.303  0.697  1.0
  Ta  Ta18  1  0.883  0.883  0.883  1.0
  Ta  Ta19  1  0.027  0.027  0.473  1.0
  Au  Au20  1  0.101  0.101  0.101  1.0
  Au  Au21  1  0.697  0.101  0.101  1.0
  Au  Au22  1  0.101  0.101  0.697  1.0
  Au  Au23  1  0.101  0.697  0.101  1.0
  S  S24  1  0.369  0.369  0.893  1.0
  S  S25  1  0.369  0.893  0.369  1.0
  S  S26  1  0.369  0.369  0.369  1.0
  S  S27  1  0.893  0.369  0.369  1.0
[/CIF]
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The compound described by AuTa5S crystallizes in the cubic F-43m space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ta(3), two equivalent Au(1), and two equivalent S(1) atoms. In the second Ta site, Ta(2) is bonded in a 4-coordinate geometry to two equivalent Ta(3), two equivalent Au(1), and two equivalent S(1) atoms. In the third Ta site, Ta(3) is bonded in a distorted q6 geometry to three equivalent Ta(1), three equivalent Ta(2), three equivalent Ta(3), and three equivalent Ta(4) atoms. In the fourth Ta site, Ta(4) is bonded in a 3-coordinate geometry to three equivalent Ta(3) and three equivalent Au(1) atoms. Au(1) is bonded in a 9-coordinate geometry to three equivalent Ta(1), three equivalent Ta(2), and three equivalent Ta(4) atoms. S(1) is bonded to three equivalent Ta(1) and three equivalent Ta(2) atoms to form corner-sharing STa6 octahedra. The corner-sharing octahedral tilt angles range from 39-63°. is represented by the CIF card [CIF]
data_Ta5AuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.880
_cell_length_b   8.880
_cell_length_c   8.879
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   495.053
_cell_formula_units_Z   4
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  0.697  0.303  0.303  1.0
  Ta  Ta1  1  0.473  0.027  0.027  1.0
  Ta  Ta2  1  0.668  0.668  0.995  1.0
  Ta  Ta3  1  0.697  0.697  0.303  1.0
  Ta  Ta4  1  0.883  0.883  0.352  1.0
  Ta  Ta5  1  0.473  0.027  0.473  1.0
  Ta  Ta6  1  0.303  0.697  0.303  1.0
  Ta  Ta7  1  0.668  0.995  0.668  1.0
  Ta  Ta8  1  0.473  0.473  0.027  1.0
  Ta  Ta9  1  0.352  0.883  0.883  1.0
  Ta  Ta10  1  0.995  0.668  0.668  1.0
  Ta  Ta11  1  0.883  0.352  0.883  1.0
  Ta  Ta12  1  0.668  0.668  0.668  1.0
  Ta  Ta13  1  0.303  0.697  0.697  1.0
  Ta  Ta14  1  0.027  0.473  0.473  1.0
  Ta  Ta15  1  0.027  0.473  0.027  1.0
  Ta  Ta16  1  0.303  0.303  0.697  1.0
  Ta  Ta17  1  0.697  0.303  0.697  1.0
  Ta  Ta18  1  0.883  0.883  0.883  1.0
  Ta  Ta19  1  0.027  0.027  0.473  1.0
  Au  Au20  1  0.101  0.101  0.101  1.0
  Au  Au21  1  0.697  0.101  0.101  1.0
  Au  Au22  1  0.101  0.101  0.697  1.0
  Au  Au23  1  0.101  0.697  0.101  1.0
  S  S24  1  0.369  0.369  0.893  1.0
  S  S25  1  0.369  0.893  0.369  1.0
  S  S26  1  0.369  0.369  0.369  1.0
  S  S27  1  0.893  0.369  0.369  1.0
[/CIF]
.