The crystal structure described by MgTl2(FeS2)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 7-coordinate geometry to two equivalent Fe(1), one Tl(2), one S(1), one S(4), and two equivalent S(2) atoms. Fe(1) is bonded to one Mg(1), one S(1), one S(2), one S(3), and one S(4) atom to form a mixture of distorted edge and face-sharing FeMgS4 tetrahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(3) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one Mg(1), one S(1), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Fe(1), and one Tl(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Fe(1), and one Tl(1) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and two equivalent Tl(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Fe(1), and two equivalent Tl(2) atoms. is represented by the CIF card [CIF]
data_MgTl2(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.014
_cell_length_b   6.764
_cell_length_c   7.438
_cell_angle_alpha   116.625
_cell_angle_beta   90.020
_cell_angle_gamma   111.716
_symmetry_Int_Tables_number   1
_cell_volume   205.268
_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  0.193  0.386  0.988  1.0
  Tl  Tl1  1  0.642  0.286  0.506  1.0
  Tl  Tl2  1  0.343  0.688  0.477  1.0
  Fe  Fe3  1  0.251  0.003  0.007  1.0
  Fe  Fe4  1  0.752  0.003  0.006  1.0
  S  S5  1  0.341  0.683  0.867  1.0
  S  S6  1  0.664  0.328  0.112  1.0
  S  S7  1  0.002  0.004  0.238  1.0
  S  S8  1  0.975  0.952  0.744  1.0
[/CIF]
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The crystal structure described by MgTl2(FeS2)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 7-coordinate geometry to two equivalent Fe(1), one Tl(2), one S(1), one S(4), and two equivalent S(2) atoms. Fe(1) is bonded to one Mg(1), one S(1), one S(2), one S(3), and one S(4) atom to form a mixture of distorted edge and face-sharing FeMgS4 tetrahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(3) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one Mg(1), one S(1), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Fe(1), and one Tl(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Fe(1), and one Tl(1) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and two equivalent Tl(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Fe(1), and two equivalent Tl(2) atoms. is represented by the CIF card [CIF]
data_MgTl2(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.014
_cell_length_b   6.764
_cell_length_c   7.438
_cell_angle_alpha   116.625
_cell_angle_beta   90.020
_cell_angle_gamma   111.716
_symmetry_Int_Tables_number   1
_cell_volume   205.268
_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  0.193  0.386  0.988  1.0
  Tl  Tl1  1  0.642  0.286  0.506  1.0
  Tl  Tl2  1  0.343  0.688  0.477  1.0
  Fe  Fe3  1  0.251  0.003  0.007  1.0
  Fe  Fe4  1  0.752  0.003  0.006  1.0
  S  S5  1  0.341  0.683  0.867  1.0
  S  S6  1  0.664  0.328  0.112  1.0
  S  S7  1  0.002  0.004  0.238  1.0
  S  S8  1  0.975  0.952  0.744  1.0
[/CIF]
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