The material described by AgTaS3 crystallizes in the orthorhombic Cmc2_1 space group. Ta(1) is bonded in a 8-coordinate geometry to two equivalent S(3), three equivalent S(1), and three equivalent S(2) atoms. Ag(1) is bonded in a 2-coordinate geometry to two equivalent S(1) and two equivalent S(3) atoms. There are three 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 in a 3-coordinate geometry to three equivalent Ta(1) atoms. In the third S site, S(3) 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   7.379
_cell_length_b   7.379
_cell_length_c   7.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   153.424
_symmetry_Int_Tables_number   1
_cell_volume   189.640
_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  0.737  0.511  1.0
  Ta  Ta1  1  0.737  0.263  0.011  1.0
  Ag  Ag2  1  0.003  0.997  0.756  1.0
  Ag  Ag3  1  0.997  0.003  0.256  1.0
  S  S4  1  0.326  0.674  0.191  1.0
  S  S5  1  0.325  0.675  0.831  1.0
  S  S6  1  0.675  0.325  0.331  1.0
  S  S7  1  0.104  0.896  0.011  1.0
  S  S8  1  0.896  0.104  0.511  1.0
  S  S9  1  0.674  0.326  0.691  1.0
[/CIF]
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The material described by AgTaS3 crystallizes in the orthorhombic Cmc2_1 space group. Ta(1) is bonded in a 8-coordinate geometry to two equivalent S(3), three equivalent S(1), and three equivalent S(2) atoms. Ag(1) is bonded in a 2-coordinate geometry to two equivalent S(1) and two equivalent S(3) atoms. There are three 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 in a 3-coordinate geometry to three equivalent Ta(1) atoms. In the third S site, S(3) 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   7.379
_cell_length_b   7.379
_cell_length_c   7.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   153.424
_symmetry_Int_Tables_number   1
_cell_volume   189.640
_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  0.737  0.511  1.0
  Ta  Ta1  1  0.737  0.263  0.011  1.0
  Ag  Ag2  1  0.003  0.997  0.756  1.0
  Ag  Ag3  1  0.997  0.003  0.256  1.0
  S  S4  1  0.326  0.674  0.191  1.0
  S  S5  1  0.325  0.675  0.831  1.0
  S  S6  1  0.675  0.325  0.331  1.0
  S  S7  1  0.104  0.896  0.011  1.0
  S  S8  1  0.896  0.104  0.511  1.0
  S  S9  1  0.674  0.326  0.691  1.0
[/CIF]
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