The material structure described by MgVTl3S4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one Tl(2), two equivalent Tl(1), one S(2), one S(3), and two equivalent S(1) atoms. V(1) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one Mg(1), one S(1), one S(2), and one S(3) atom. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one Mg(1), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Mg(1), one V(1), one Tl(1), and one Tl(2) atom. In the second S site, S(2) is bonded in a 2-coordinate geometry to one Mg(1), one V(1), and two equivalent Tl(1) atoms. In the third S site, S(3) is bonded in a distorted trigonal bipyramidal geometry to one Mg(1), one V(1), one Tl(2), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_MgTl3VS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.807
_cell_length_b   7.273
_cell_length_c   6.831
_cell_angle_alpha   110.857
_cell_angle_beta   108.050
_cell_angle_gamma   110.727
_symmetry_Int_Tables_number   1
_cell_volume   256.174
_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  0.997  0.336  0.000  1.0
  Tl  Tl1  1  0.486  0.990  0.486  1.0
  Tl  Tl2  1  0.511  0.503  0.000  1.0
  Tl  Tl3  1  0.000  0.504  0.514  1.0
  V  V4  1  0.001  0.975  0.000  1.0
  S  S5  1  0.316  0.337  0.315  1.0
  S  S6  1  0.683  0.020  0.000  1.0
  S  S7  1  1.000  0.657  0.000  1.0
  S  S8  1  0.000  0.022  0.685  1.0
[/CIF]
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The material structure described by MgVTl3S4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one Tl(2), two equivalent Tl(1), one S(2), one S(3), and two equivalent S(1) atoms. V(1) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one Mg(1), one S(1), one S(2), and one S(3) atom. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one Mg(1), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Mg(1), one V(1), one Tl(1), and one Tl(2) atom. In the second S site, S(2) is bonded in a 2-coordinate geometry to one Mg(1), one V(1), and two equivalent Tl(1) atoms. In the third S site, S(3) is bonded in a distorted trigonal bipyramidal geometry to one Mg(1), one V(1), one Tl(2), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_MgTl3VS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.807
_cell_length_b   7.273
_cell_length_c   6.831
_cell_angle_alpha   110.857
_cell_angle_beta   108.050
_cell_angle_gamma   110.727
_symmetry_Int_Tables_number   1
_cell_volume   256.174
_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  0.997  0.336  0.000  1.0
  Tl  Tl1  1  0.486  0.990  0.486  1.0
  Tl  Tl2  1  0.511  0.503  0.000  1.0
  Tl  Tl3  1  0.000  0.504  0.514  1.0
  V  V4  1  0.001  0.975  0.000  1.0
  S  S5  1  0.316  0.337  0.315  1.0
  S  S6  1  0.683  0.020  0.000  1.0
  S  S7  1  1.000  0.657  0.000  1.0
  S  S8  1  0.000  0.022  0.685  1.0
[/CIF]
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