The material described by MgTl6(SbS4)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 3-coordinate geometry to one Tl(6), one S(3), one S(4), and one S(8) atom. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(2), one S(4), and one S(5) atom. In the second Tl site, Tl(2) is bonded in a distorted L-shaped geometry to one S(1) and one S(8) atom. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(5) atom. In the fourth Tl site, Tl(4) is bonded in a distorted L-shaped geometry to one S(1) and one S(8) atom. In the fifth Tl site, Tl(5) is bonded in a 2-coordinate geometry to one S(3) and one S(5) atom. In the sixth Tl site, Tl(6) is bonded in a 4-coordinate geometry to one Mg(1), one S(6), one S(7), and one S(8) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one S(3), one S(4), and one S(5) 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 3-coordinate geometry to one Tl(1), one Tl(3), and one Sb(2) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to one Mg(1), one Tl(5), and one Sb(1) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Mg(1), one Tl(1), and one Sb(1) atom. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like 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 distorted L-shaped geometry to one Tl(6) and one Sb(2) atom. In the seventh S site, S(7) is bonded in an L-shaped geometry to one Tl(6) and one Sb(2) atom. In the eighth S site, S(8) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Tl(2), one Tl(4), and one Tl(6) atom. is represented by the CIF card [CIF]
data_MgTl6(SbS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.659
_cell_length_b   7.004
_cell_length_c   12.926
_cell_angle_alpha   81.089
_cell_angle_beta   106.456
_cell_angle_gamma   107.650
_symmetry_Int_Tables_number   1
_cell_volume   549.390
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.786  0.564  0.819  1.0
  Tl  Tl1  1  0.604  0.447  0.504  1.0
  Tl  Tl2  1  0.199  0.698  0.194  1.0
  Tl  Tl3  1  0.008  0.025  0.483  1.0
  Tl  Tl4  1  0.935  0.113  0.036  1.0
  Tl  Tl5  1  0.279  0.780  0.721  1.0
  Tl  Tl6  1  0.505  0.542  0.980  1.0
  Sb  Sb7  1  0.933  0.157  0.760  1.0
  Sb  Sb8  1  0.669  0.249  0.235  1.0
  S  S9  1  0.034  0.236  0.264  1.0
  S  S10  1  0.551  0.063  0.386  1.0
  S  S11  1  0.739  0.830  0.677  1.0
  S  S12  1  0.592  0.247  0.739  1.0
  S  S13  1  0.053  0.375  0.610  1.0
  S  S14  1  0.461  0.113  0.068  1.0
  S  S15  1  0.659  0.589  0.213  1.0
  S  S16  1  0.084  0.545  0.968  1.0
[/CIF]
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The material described by MgTl6(SbS4)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 3-coordinate geometry to one Tl(6), one S(3), one S(4), and one S(8) atom. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(2), one S(4), and one S(5) atom. In the second Tl site, Tl(2) is bonded in a distorted L-shaped geometry to one S(1) and one S(8) atom. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(5) atom. In the fourth Tl site, Tl(4) is bonded in a distorted L-shaped geometry to one S(1) and one S(8) atom. In the fifth Tl site, Tl(5) is bonded in a 2-coordinate geometry to one S(3) and one S(5) atom. In the sixth Tl site, Tl(6) is bonded in a 4-coordinate geometry to one Mg(1), one S(6), one S(7), and one S(8) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one S(3), one S(4), and one S(5) 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 3-coordinate geometry to one Tl(1), one Tl(3), and one Sb(2) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to one Mg(1), one Tl(5), and one Sb(1) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Mg(1), one Tl(1), and one Sb(1) atom. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like 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 distorted L-shaped geometry to one Tl(6) and one Sb(2) atom. In the seventh S site, S(7) is bonded in an L-shaped geometry to one Tl(6) and one Sb(2) atom. In the eighth S site, S(8) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Tl(2), one Tl(4), and one Tl(6) atom. is represented by the CIF card [CIF]
data_MgTl6(SbS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.659
_cell_length_b   7.004
_cell_length_c   12.926
_cell_angle_alpha   81.089
_cell_angle_beta   106.456
_cell_angle_gamma   107.650
_symmetry_Int_Tables_number   1
_cell_volume   549.390
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.786  0.564  0.819  1.0
  Tl  Tl1  1  0.604  0.447  0.504  1.0
  Tl  Tl2  1  0.199  0.698  0.194  1.0
  Tl  Tl3  1  0.008  0.025  0.483  1.0
  Tl  Tl4  1  0.935  0.113  0.036  1.0
  Tl  Tl5  1  0.279  0.780  0.721  1.0
  Tl  Tl6  1  0.505  0.542  0.980  1.0
  Sb  Sb7  1  0.933  0.157  0.760  1.0
  Sb  Sb8  1  0.669  0.249  0.235  1.0
  S  S9  1  0.034  0.236  0.264  1.0
  S  S10  1  0.551  0.063  0.386  1.0
  S  S11  1  0.739  0.830  0.677  1.0
  S  S12  1  0.592  0.247  0.739  1.0
  S  S13  1  0.053  0.375  0.610  1.0
  S  S14  1  0.461  0.113  0.068  1.0
  S  S15  1  0.659  0.589  0.213  1.0
  S  S16  1  0.084  0.545  0.968  1.0
[/CIF]
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