The material described by AgTaS3 crystallizes in the orthorhombic Cmcm space group. Ta(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Ag(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ta(1) and two equivalent Ag(1) atoms. In the second S site, S(2) is bonded to two equivalent Ta(1) and two equivalent Ag(1) atoms to form corner-sharing STa2Ag2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaAgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.390
_cell_length_b   7.248
_cell_length_c   7.789
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.525
_symmetry_Int_Tables_number   1
_cell_volume   186.100
_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  0.263  0.525  0.750  1.0
  Ta  Ta1  1  0.737  0.475  0.250  1.0
  Ag  Ag2  1  0.000  0.000  0.500  1.0
  Ag  Ag3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.673  0.346  0.929  1.0
  S  S5  1  0.327  0.654  0.071  1.0
  S  S6  1  0.327  0.654  0.429  1.0
  S  S7  1  0.673  0.346  0.571  1.0
  S  S8  1  0.897  0.793  0.750  1.0
  S  S9  1  0.103  0.207  0.250  1.0
[/CIF]
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The material described by AgTaS3 crystallizes in the orthorhombic Cmcm space group. Ta(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Ag(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ta(1) and two equivalent Ag(1) atoms. In the second S site, S(2) is bonded to two equivalent Ta(1) and two equivalent Ag(1) atoms to form corner-sharing STa2Ag2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaAgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.390
_cell_length_b   7.248
_cell_length_c   7.789
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.525
_symmetry_Int_Tables_number   1
_cell_volume   186.100
_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  0.263  0.525  0.750  1.0
  Ta  Ta1  1  0.737  0.475  0.250  1.0
  Ag  Ag2  1  0.000  0.000  0.500  1.0
  Ag  Ag3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.673  0.346  0.929  1.0
  S  S5  1  0.327  0.654  0.071  1.0
  S  S6  1  0.327  0.654  0.429  1.0
  S  S7  1  0.673  0.346  0.571  1.0
  S  S8  1  0.897  0.793  0.750  1.0
  S  S9  1  0.103  0.207  0.250  1.0
[/CIF]
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