The compound described by MgNbTl3S4 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(1) atoms. Nb(1) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(1) atoms. Tl(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), one Nb(1), and two equivalent Tl(1) atoms. In the second S site, S(2) is bonded in a distorted linear geometry to one Mg(1), one Nb(1), and three equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNbTl3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.004
_cell_length_b   7.004
_cell_length_c   7.004
_cell_angle_alpha   107.614
_cell_angle_beta   107.614
_cell_angle_gamma   107.614
_symmetry_Int_Tables_number   1
_cell_volume   281.268
_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  0.379  0.379  0.379  1.0
  Nb  Nb1  1  0.003  0.003  0.003  1.0
  Tl  Tl2  1  0.913  0.439  0.439  1.0
  Tl  Tl3  1  0.439  0.913  0.439  1.0
  Tl  Tl4  1  0.439  0.439  0.913  1.0
  S  S5  1  0.363  0.053  0.053  1.0
  S  S6  1  0.053  0.363  0.053  1.0
  S  S7  1  0.053  0.053  0.363  1.0
  S  S8  1  0.698  0.698  0.698  1.0
[/CIF]
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The compound described by MgNbTl3S4 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(1) atoms. Nb(1) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(1) atoms. Tl(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), one Nb(1), and two equivalent Tl(1) atoms. In the second S site, S(2) is bonded in a distorted linear geometry to one Mg(1), one Nb(1), and three equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNbTl3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.004
_cell_length_b   7.004
_cell_length_c   7.004
_cell_angle_alpha   107.614
_cell_angle_beta   107.614
_cell_angle_gamma   107.614
_symmetry_Int_Tables_number   1
_cell_volume   281.268
_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  0.379  0.379  0.379  1.0
  Nb  Nb1  1  0.003  0.003  0.003  1.0
  Tl  Tl2  1  0.913  0.439  0.439  1.0
  Tl  Tl3  1  0.439  0.913  0.439  1.0
  Tl  Tl4  1  0.439  0.439  0.913  1.0
  S  S5  1  0.363  0.053  0.053  1.0
  S  S6  1  0.053  0.363  0.053  1.0
  S  S7  1  0.053  0.053  0.363  1.0
  S  S8  1  0.698  0.698  0.698  1.0
[/CIF]
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