The material described by Ag3TlS2 crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a linear geometry to two equivalent S(1) atoms. In the second Ag site, Ag(2) is bonded in a 3-coordinate geometry to two equivalent Tl(1) and three equivalent S(1) atoms. Tl(1) is bonded in a 6-coordinate geometry to four equivalent Ag(2) and two equivalent S(1) atoms. S(1) is bonded in a 5-coordinate geometry to one Ag(1), three equivalent Ag(2), and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlAg3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.949
_cell_length_b   8.871
_cell_length_c   8.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   552.106
_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
  Tl  Tl0  1  0.250  0.000  0.900  1.0
  Tl  Tl1  1  0.750  0.500  0.600  1.0
  Tl  Tl2  1  0.750  0.000  0.100  1.0
  Tl  Tl3  1  0.250  0.500  0.400  1.0
  Ag  Ag4  1  0.250  0.000  0.339  1.0
  Ag  Ag5  1  0.387  0.694  0.097  1.0
  Ag  Ag6  1  0.613  0.194  0.403  1.0
  Ag  Ag7  1  0.113  0.306  0.097  1.0
  Ag  Ag8  1  0.613  0.306  0.903  1.0
  Ag  Ag9  1  0.113  0.194  0.597  1.0
  Ag  Ag10  1  0.387  0.806  0.597  1.0
  Ag  Ag11  1  0.887  0.694  0.903  1.0
  Ag  Ag12  1  0.750  0.000  0.661  1.0
  Ag  Ag13  1  0.250  0.500  0.839  1.0
  Ag  Ag14  1  0.887  0.806  0.403  1.0
  Ag  Ag15  1  0.750  0.500  0.161  1.0
  S  S16  1  0.988  0.320  0.831  1.0
  S  S17  1  0.488  0.180  0.669  1.0
  S  S18  1  0.012  0.820  0.669  1.0
  S  S19  1  0.512  0.680  0.831  1.0
  S  S20  1  0.988  0.180  0.331  1.0
  S  S21  1  0.488  0.320  0.169  1.0
  S  S22  1  0.012  0.680  0.169  1.0
  S  S23  1  0.512  0.820  0.331  1.0
[/CIF]
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The material described by Ag3TlS2 crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a linear geometry to two equivalent S(1) atoms. In the second Ag site, Ag(2) is bonded in a 3-coordinate geometry to two equivalent Tl(1) and three equivalent S(1) atoms. Tl(1) is bonded in a 6-coordinate geometry to four equivalent Ag(2) and two equivalent S(1) atoms. S(1) is bonded in a 5-coordinate geometry to one Ag(1), three equivalent Ag(2), and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlAg3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.949
_cell_length_b   8.871
_cell_length_c   8.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   552.106
_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
  Tl  Tl0  1  0.250  0.000  0.900  1.0
  Tl  Tl1  1  0.750  0.500  0.600  1.0
  Tl  Tl2  1  0.750  0.000  0.100  1.0
  Tl  Tl3  1  0.250  0.500  0.400  1.0
  Ag  Ag4  1  0.250  0.000  0.339  1.0
  Ag  Ag5  1  0.387  0.694  0.097  1.0
  Ag  Ag6  1  0.613  0.194  0.403  1.0
  Ag  Ag7  1  0.113  0.306  0.097  1.0
  Ag  Ag8  1  0.613  0.306  0.903  1.0
  Ag  Ag9  1  0.113  0.194  0.597  1.0
  Ag  Ag10  1  0.387  0.806  0.597  1.0
  Ag  Ag11  1  0.887  0.694  0.903  1.0
  Ag  Ag12  1  0.750  0.000  0.661  1.0
  Ag  Ag13  1  0.250  0.500  0.839  1.0
  Ag  Ag14  1  0.887  0.806  0.403  1.0
  Ag  Ag15  1  0.750  0.500  0.161  1.0
  S  S16  1  0.988  0.320  0.831  1.0
  S  S17  1  0.488  0.180  0.669  1.0
  S  S18  1  0.012  0.820  0.669  1.0
  S  S19  1  0.512  0.680  0.831  1.0
  S  S20  1  0.988  0.180  0.331  1.0
  S  S21  1  0.488  0.320  0.169  1.0
  S  S22  1  0.012  0.680  0.169  1.0
  S  S23  1  0.512  0.820  0.331  1.0
[/CIF]
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