data_MgTlFe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   10.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTlFe6
_chemical_formula_sum   'Mg4 Tl4 Fe24'
_cell_volume   438.44
_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
  Mg  Mg24  1  0.79  0.67  0.0  1.0
  Mg  Mg25  1  0.79  0.33  0.0  1.0
  Mg  Mg26  1  0.0  0.0  0.65  1.0
  Mg  Mg27  1  0.0  0.0  0.1  1.0
  Tl  Tl28  1  0.79  0.67  0.38  1.0
  Tl  Tl29  1  0.79  0.33  0.38  1.0
  Tl  Tl30  1  0.79  0.0  0.65  1.0
  Tl  Tl31  1  0.79  0.0  0.1  1.0
  Fe  Fe0  1  0.79  0.73  0.64  1.0
  Fe  Fe1  1  0.73  0.69  0.01  1.0
  Fe  Fe2  1  0.85  0.31  0.01  1.0
  Fe  Fe3  1  0.79  0.27  0.64  1.0
  Fe  Fe4  1  0.85  0.69  0.01  1.0
  Fe  Fe5  1  0.73  0.31  0.01  1.0
  Fe  Fe6  1  0.79  0.0  0.0  1.0
  Fe  Fe7  1  0.86  0.37  0.32  1.0
  Fe  Fe8  1  0.86  0.63  0.32  1.0
  Fe  Fe9  1  0.79  0.73  0.12  1.0
  Fe  Fe10  1  0.72  0.63  0.44  1.0
  Fe  Fe11  1  0.86  0.37  0.44  1.0
  Fe  Fe12  1  0.79  0.27  0.12  1.0
  Fe  Fe13  1  0.86  0.63  0.44  1.0
  Fe  Fe14  1  0.72  0.37  0.44  1.0
  Fe  Fe15  1  0.79  0.0  0.38  1.0
  Fe  Fe16  1  0.85  0.31  0.75  1.0
  Fe  Fe17  1  0.85  0.69  0.75  1.0
  Fe  Fe18  1  0.0  0.0  0.0  1.0
  Fe  Fe19  1  0.72  0.37  0.32  1.0
  Fe  Fe20  1  0.72  0.63  0.32  1.0
  Fe  Fe21  1  0.0  0.0  0.38  1.0
  Fe  Fe22  1  0.73  0.31  0.75  1.0
  Fe  Fe23  1  0.73  0.69  0.75  1.0

data_MgTlFe6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   10.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTlFe6
_chemical_formula_sum   'Mg4 Tl4 Fe24'
_cell_volume   438.44
_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
  Mg  Mg0  1  0.0  0.0  0.1  1.0
  Mg  Mg1  1  0.0  0.0  0.65  1.0
  Mg  Mg2  1  0.79  0.33  -0.0  1.0
  Mg  Mg3  1  0.79  0.67  -0.0  1.0
  Tl  Tl4  1  0.79  0.0  0.1  1.0
  Tl  Tl5  1  0.79  0.0  0.65  1.0
  Tl  Tl6  1  0.79  0.33  0.38  1.0
  Tl  Tl7  1  0.79  0.67  0.38  1.0
  Fe  Fe8  1  0.0  0.0  0.0  1.0
  Fe  Fe9  1  0.0  0.0  0.38  1.0
  Fe  Fe10  1  0.72  0.37  0.32  1.0
  Fe  Fe11  1  0.72  0.37  0.44  1.0
  Fe  Fe12  1  0.72  0.63  0.32  1.0
  Fe  Fe13  1  0.72  0.63  0.44  1.0
  Fe  Fe14  1  0.73  0.31  0.01  1.0
  Fe  Fe15  1  0.73  0.31  0.75  1.0
  Fe  Fe16  1  0.73  0.69  0.01  1.0
  Fe  Fe17  1  0.73  0.69  0.75  1.0
  Fe  Fe18  1  0.79  0.0  0.0  1.0
  Fe  Fe19  1  0.79  0.0  0.38  1.0
  Fe  Fe20  1  0.79  0.27  0.12  1.0
  Fe  Fe21  1  0.79  0.27  0.64  1.0
  Fe  Fe22  1  0.79  0.73  0.12  1.0
  Fe  Fe23  1  0.79  0.73  0.64  1.0
  Fe  Fe24  1  0.85  0.31  0.01  1.0
  Fe  Fe25  1  0.85  0.31  0.75  1.0
  Fe  Fe26  1  0.85  0.69  0.01  1.0
  Fe  Fe27  1  0.85  0.69  0.75  1.0
  Fe  Fe28  1  0.86  0.37  0.32  1.0
  Fe  Fe29  1  0.86  0.37  0.44  1.0
  Fe  Fe30  1  0.86  0.63  0.32  1.0
  Fe  Fe31  1  0.86  0.63  0.44  1.0

Mg Mg Mg Mg Tl Tl Tl Tl Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe
Mg Mg Mg Mg Tl Tl Tl Tl Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe 0 9 o o o 0 12 o o o 0 17 o o o 1 13 o o o 1 10 o o o 1 20 o o o 2 6 - o o 3 26 o o o 4 28 o o o 4 18 o o o 4 16 o o o 4 21 o o o 5 27 o o o 5 22 o o o 5 15 o o o 5 19 o o o 7 14 o o o 8 31 o o o 8 25 o o o 9 17 o o o 10 20 o o o 11 30 o o o 11 24 o o o 12 17 o o o 13 20 o o o 15 27 o o o 16 28 o o o 18 21 o o o 19 22 o o o 23 29 + o o 24 30 o o o 25 31 o o o 
MgFe2Mg2Fe6TlMgFe6Tl(Fe)2(Fe4Tl)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one iron molecule, two Fe4Tl clusters, one Mg2Fe6Tl cluster, one MgFe2 cluster, and one MgFe6Tl cluster. In each Fe4Tl cluster, there are two inequivalent Fe sites. In the first Fe site, Fe(9,14) is bonded in a distorted single-bond geometry to one Tl(1) atom. The Fe(9,14)-Tl(1) bond length is 0.86 Å. In the second Fe site, Fe(11,21) is bonded in a distorted single-bond geometry to one Tl(1) atom. The Fe(11,21)-Tl(1) bond length is 0.77 Å. Tl(1) is bonded in a 4-coordinate geometry to two equivalent Fe(11,21) and two equivalent Fe(9,14) atoms. In the Mg2Fe6Tl cluster, there are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a bent 150 degrees geometry to one Fe(10), one Fe(2), and one Fe(5) atom. The Mg(1)-Fe(10) bond length is 1.31 Å. The Mg(1)-Fe(2) bond length is 0.47 Å. The Mg(1)-Fe(5) bond length is 0.40 Å. In the second Mg site, Mg(4) is bonded in a distorted L-shaped geometry to one Fe(10), one Fe(19), and one Tl(4) atom. The Mg(4)-Fe(10) bond length is 1.85 Å. The Mg(4)-Fe(19) bond length is 1.10 Å. The Mg(4)-Tl(4) bond length is 1.38 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(2) is bonded in a single-bond geometry to one Mg(1) and one Fe(10) atom. The Fe(2)-Fe(10) bond length is 1.27 Å. In the second Fe site, Fe(5) is bonded in a single-bond geometry to one Mg(1) and one Fe(10) atom. The Fe(5)-Fe(10) bond length is 1.33 Å. In the third Fe site, Fe(7) is bonded in a distorted single-bond geometry to one Tl(4) atom. The Fe(7)-Tl(4) bond length is 1.10 Å. In the fourth Fe site, Fe(10) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(4), one Fe(2), one Fe(5), and one Tl(4) atom. The Fe(10)-Tl(4) bond length is 1.78 Å. In the fifth Fe site, Fe(13) is bonded in a 1-coordinate geometry to one Tl(4) atom. The Fe(13)-Tl(4) bond length is 1.78 Å. In the sixth Fe site, Fe(19) is bonded in a 1-coordinate geometry to one Mg(4) atom. Tl(4) is bonded in a distorted L-shaped geometry to one Mg(4), one Fe(10), one Fe(13), and one Fe(7) atom. In the MgFe2 cluster, Mg(2) is bonded in a bent 150 degrees geometry to one Fe(3) and one Fe(6) atom. The Mg(2)-Fe(3) bond length is 0.47 Å. The Mg(2)-Fe(6) bond length is 0.40 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(3) is bonded in a single-bond geometry to one Mg(2) atom. In the second Fe site, Fe(6) is bonded in a single-bond geometry to one Mg(2) atom. In the MgFe6Tl cluster, Mg(3) is bonded in a distorted single-bond geometry to one Fe(1) and one Tl(3) atom. The Mg(3)-Fe(1) bond length is 1.85 Å. The Mg(3)-Tl(3) bond length is 1.38 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Mg(3), one Fe(18), one Fe(24), and one Tl(3) atom. The Fe(1)-Fe(18) bond length is 1.33 Å. The Fe(1)-Fe(24) bond length is 1.27 Å. The Fe(1)-Tl(3) bond length is 1.78 Å. In the second Fe site, Fe(4) is bonded in a 3-coordinate geometry to one Fe(17), one Fe(23), and one Tl(3) atom. The Fe(4)-Fe(17) bond length is 1.27 Å. The Fe(4)-Fe(23) bond length is 1.33 Å. The Fe(4)-Tl(3) bond length is 1.78 Å. In the third Fe site, Fe(17) is bonded in a distorted single-bond geometry to one Fe(23) and one Fe(4) atom. The Fe(17)-Fe(23) bond length is 0.84 Å. In the fourth Fe site, Fe(18) is bonded in a distorted single-bond geometry to one Fe(1) and one Fe(24) atom. The Fe(18)-Fe(24) bond length is 0.84 Å. In the fifth Fe site, Fe(23) is bonded in a single-bond geometry to one Fe(17) and one Fe(4) atom. In the sixth Fe site, Fe(24) is bonded in a single-bond geometry to one Fe(1) and one Fe(18) atom. Tl(3) is bonded in a 1-coordinate geometry to one Mg(3), one Fe(1), and one Fe(4) atom.