The structure described by Tl(Mo3Se4)2 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. Tl(1) is bonded in a distorted body-centered cubic geometry to two equivalent Se(1) and six equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Tl(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to four equivalent Mo(1) and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.964
_cell_length_b   6.964
_cell_length_c   6.964
_cell_angle_alpha   88.763
_cell_angle_beta   88.763
_cell_angle_gamma   88.763
_symmetry_Int_Tables_number   1
_cell_volume   337.541
_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
  Tl  Tl0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.757  0.579  0.438  1.0
  Mo  Mo2  1  0.438  0.757  0.579  1.0
  Mo  Mo3  1  0.579  0.438  0.757  1.0
  Mo  Mo4  1  0.243  0.421  0.562  1.0
  Mo  Mo5  1  0.562  0.243  0.421  1.0
  Mo  Mo6  1  0.421  0.562  0.243  1.0
  Se  Se7  1  0.753  0.753  0.753  1.0
  Se  Se8  1  0.247  0.247  0.247  1.0
  Se  Se9  1  0.259  0.610  0.879  1.0
  Se  Se10  1  0.879  0.259  0.610  1.0
  Se  Se11  1  0.610  0.879  0.259  1.0
  Se  Se12  1  0.741  0.390  0.121  1.0
  Se  Se13  1  0.121  0.741  0.390  1.0
  Se  Se14  1  0.390  0.121  0.741  1.0
[/CIF]
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The structure described by Tl(Mo3Se4)2 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. Tl(1) is bonded in a distorted body-centered cubic geometry to two equivalent Se(1) and six equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Tl(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to four equivalent Mo(1) and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.964
_cell_length_b   6.964
_cell_length_c   6.964
_cell_angle_alpha   88.763
_cell_angle_beta   88.763
_cell_angle_gamma   88.763
_symmetry_Int_Tables_number   1
_cell_volume   337.541
_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
  Tl  Tl0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.757  0.579  0.438  1.0
  Mo  Mo2  1  0.438  0.757  0.579  1.0
  Mo  Mo3  1  0.579  0.438  0.757  1.0
  Mo  Mo4  1  0.243  0.421  0.562  1.0
  Mo  Mo5  1  0.562  0.243  0.421  1.0
  Mo  Mo6  1  0.421  0.562  0.243  1.0
  Se  Se7  1  0.753  0.753  0.753  1.0
  Se  Se8  1  0.247  0.247  0.247  1.0
  Se  Se9  1  0.259  0.610  0.879  1.0
  Se  Se10  1  0.879  0.259  0.610  1.0
  Se  Se11  1  0.610  0.879  0.259  1.0
  Se  Se12  1  0.741  0.390  0.121  1.0
  Se  Se13  1  0.121  0.741  0.390  1.0
  Se  Se14  1  0.390  0.121  0.741  1.0
[/CIF]
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