The material described by Ti(Mo3Se4)2 crystallizes in the trigonal R-3 space group. Ti(1) is bonded in a body-centered cubic geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Mo(1) is bonded in a 5-coordinate geometry to one Se(2) and four equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Ti(1) and four equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Ti(1) and three equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Ti(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.670
_cell_length_b   6.670
_cell_length_c   6.670
_cell_angle_alpha   90.940
_cell_angle_beta   90.940
_cell_angle_gamma   90.940
_symmetry_Int_Tables_number   1
_cell_volume   296.605
_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
  Ti  Ti0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.448  0.773  0.578  1.0
  Mo  Mo2  1  0.552  0.227  0.422  1.0
  Mo  Mo3  1  0.773  0.578  0.448  1.0
  Mo  Mo4  1  0.227  0.422  0.552  1.0
  Mo  Mo5  1  0.578  0.448  0.773  1.0
  Mo  Mo6  1  0.422  0.552  0.227  1.0
  Se  Se7  1  0.639  0.875  0.242  1.0
  Se  Se8  1  0.361  0.125  0.758  1.0
  Se  Se9  1  0.778  0.778  0.778  1.0
  Se  Se10  1  0.222  0.222  0.222  1.0
  Se  Se11  1  0.242  0.639  0.875  1.0
  Se  Se12  1  0.758  0.361  0.125  1.0
  Se  Se13  1  0.875  0.242  0.639  1.0
  Se  Se14  1  0.125  0.758  0.361  1.0
[/CIF]
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The material described by Ti(Mo3Se4)2 crystallizes in the trigonal R-3 space group. Ti(1) is bonded in a body-centered cubic geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Mo(1) is bonded in a 5-coordinate geometry to one Se(2) and four equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Ti(1) and four equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Ti(1) and three equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Ti(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.670
_cell_length_b   6.670
_cell_length_c   6.670
_cell_angle_alpha   90.940
_cell_angle_beta   90.940
_cell_angle_gamma   90.940
_symmetry_Int_Tables_number   1
_cell_volume   296.605
_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
  Ti  Ti0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.448  0.773  0.578  1.0
  Mo  Mo2  1  0.552  0.227  0.422  1.0
  Mo  Mo3  1  0.773  0.578  0.448  1.0
  Mo  Mo4  1  0.227  0.422  0.552  1.0
  Mo  Mo5  1  0.578  0.448  0.773  1.0
  Mo  Mo6  1  0.422  0.552  0.227  1.0
  Se  Se7  1  0.639  0.875  0.242  1.0
  Se  Se8  1  0.361  0.125  0.758  1.0
  Se  Se9  1  0.778  0.778  0.778  1.0
  Se  Se10  1  0.222  0.222  0.222  1.0
  Se  Se11  1  0.242  0.639  0.875  1.0
  Se  Se12  1  0.758  0.361  0.125  1.0
  Se  Se13  1  0.875  0.242  0.639  1.0
  Se  Se14  1  0.125  0.758  0.361  1.0
[/CIF]
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