The material described by Tl3SbS4 crystallizes in the triclinic P1 space group. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one S(2), one S(4), one S(5), and one S(7) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(7) atom. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(3), and one S(5) atom. In the fourth Tl site, Tl(4) is bonded in a 2-coordinate geometry to one S(1) and one S(8) atom. In the fifth Tl site, Tl(5) is bonded in a 3-coordinate geometry to one S(3), one S(4), and one S(5) atom. In the sixth Tl site, Tl(6) is bonded in a 2-coordinate geometry to one S(4) and one S(6) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a tetrahedral geometry to one S(3), one S(4), one S(5), and one S(8) atom. In the second Sb site, Sb(2) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(6), and one S(7) atom. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Tl(2), one Tl(3), one Tl(4), and one Sb(2) atom. In the second S site, S(2) is bonded in a 1-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), and one Sb(2) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to one Tl(3), one Tl(5), and one Sb(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1), one Tl(5), one Tl(6), and one Sb(1) atom. In the fifth S site, S(5) is bonded in a 1-coordinate geometry to one Tl(1), one Tl(3), one Tl(5), and one Sb(1) atom. In the sixth S site, S(6) is bonded in a 2-coordinate geometry to one Tl(6) and one Sb(2) atom. In the seventh S site, S(7) is bonded in a distorted single-bond geometry to one Tl(1), one Tl(2), and one Sb(2) atom. In the eighth S site, S(8) is bonded in a 2-coordinate geometry to one Tl(4) and one Sb(1) atom. is represented by the CIF card [CIF]
data_Tl3SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.352
_cell_length_b   6.480
_cell_length_c   11.871
_cell_angle_alpha   94.717
_cell_angle_beta   98.780
_cell_angle_gamma   104.268
_symmetry_Int_Tables_number   1
_cell_volume   464.338
_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
  Tl  Tl0  1  0.513  0.514  0.500  1.0
  Tl  Tl1  1  0.229  0.689  0.203  1.0
  Tl  Tl2  1  0.025  0.981  0.479  1.0
  Tl  Tl3  1  0.975  0.993  0.007  1.0
  Tl  Tl4  1  0.308  0.804  0.776  1.0
  Tl  Tl5  1  0.562  0.499  0.972  1.0
  Sb  Sb6  1  0.835  0.265  0.735  1.0
  Sb  Sb7  1  0.702  0.228  0.244  1.0
  S  S8  1  0.070  0.209  0.260  1.0
  S  S9  1  0.545  0.050  0.388  1.0
  S  S10  1  0.838  0.903  0.719  1.0
  S  S11  1  0.467  0.283  0.718  1.0
  S  S12  1  0.992  0.443  0.591  1.0
  S  S13  1  0.509  0.060  0.059  1.0
  S  S14  1  0.699  0.590  0.260  1.0
  S  S15  1  0.028  0.432  0.920  1.0
[/CIF]
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The material described by Tl3SbS4 crystallizes in the triclinic P1 space group. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one S(2), one S(4), one S(5), and one S(7) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(7) atom. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(3), and one S(5) atom. In the fourth Tl site, Tl(4) is bonded in a 2-coordinate geometry to one S(1) and one S(8) atom. In the fifth Tl site, Tl(5) is bonded in a 3-coordinate geometry to one S(3), one S(4), and one S(5) atom. In the sixth Tl site, Tl(6) is bonded in a 2-coordinate geometry to one S(4) and one S(6) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a tetrahedral geometry to one S(3), one S(4), one S(5), and one S(8) atom. In the second Sb site, Sb(2) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(6), and one S(7) atom. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Tl(2), one Tl(3), one Tl(4), and one Sb(2) atom. In the second S site, S(2) is bonded in a 1-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), and one Sb(2) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to one Tl(3), one Tl(5), and one Sb(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1), one Tl(5), one Tl(6), and one Sb(1) atom. In the fifth S site, S(5) is bonded in a 1-coordinate geometry to one Tl(1), one Tl(3), one Tl(5), and one Sb(1) atom. In the sixth S site, S(6) is bonded in a 2-coordinate geometry to one Tl(6) and one Sb(2) atom. In the seventh S site, S(7) is bonded in a distorted single-bond geometry to one Tl(1), one Tl(2), and one Sb(2) atom. In the eighth S site, S(8) is bonded in a 2-coordinate geometry to one Tl(4) and one Sb(1) atom. is represented by the CIF card [CIF]
data_Tl3SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.352
_cell_length_b   6.480
_cell_length_c   11.871
_cell_angle_alpha   94.717
_cell_angle_beta   98.780
_cell_angle_gamma   104.268
_symmetry_Int_Tables_number   1
_cell_volume   464.338
_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
  Tl  Tl0  1  0.513  0.514  0.500  1.0
  Tl  Tl1  1  0.229  0.689  0.203  1.0
  Tl  Tl2  1  0.025  0.981  0.479  1.0
  Tl  Tl3  1  0.975  0.993  0.007  1.0
  Tl  Tl4  1  0.308  0.804  0.776  1.0
  Tl  Tl5  1  0.562  0.499  0.972  1.0
  Sb  Sb6  1  0.835  0.265  0.735  1.0
  Sb  Sb7  1  0.702  0.228  0.244  1.0
  S  S8  1  0.070  0.209  0.260  1.0
  S  S9  1  0.545  0.050  0.388  1.0
  S  S10  1  0.838  0.903  0.719  1.0
  S  S11  1  0.467  0.283  0.718  1.0
  S  S12  1  0.992  0.443  0.591  1.0
  S  S13  1  0.509  0.060  0.059  1.0
  S  S14  1  0.699  0.590  0.260  1.0
  S  S15  1  0.028  0.432  0.920  1.0
[/CIF]
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