The structure described by Ti3(TeSe)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to three equivalent Te(1) and three equivalent Se(1) atoms. In the second Ti site, Ti(2) is bonded to four equivalent Te(1) and two equivalent Se(1) atoms to form edge-sharing TiTe4Se2 octahedra. Te(1) is bonded in a 5-coordinate geometry to two equivalent Ti(2) and three equivalent Ti(1) atoms. Se(1) is bonded to one Ti(2) and three equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing SeTi4 trigonal pyramids. is represented by the CIF card [CIF]
data_Ti3(TeSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.229
_cell_length_b   7.229
_cell_length_c   6.777
_cell_angle_alpha   63.929
_cell_angle_beta   63.929
_cell_angle_gamma   30.341
_symmetry_Int_Tables_number   1
_cell_volume   159.294
_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  0.254  0.254  0.807  1.0
  Ti  Ti1  1  0.746  0.746  0.193  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Te  Te3  1  0.366  0.366  0.311  1.0
  Te  Te4  1  0.634  0.634  0.689  1.0
  Se  Se5  1  0.116  0.116  0.212  1.0
  Se  Se6  1  0.884  0.884  0.788  1.0
[/CIF]
.
The structure described by Ti3(TeSe)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to three equivalent Te(1) and three equivalent Se(1) atoms. In the second Ti site, Ti(2) is bonded to four equivalent Te(1) and two equivalent Se(1) atoms to form edge-sharing TiTe4Se2 octahedra. Te(1) is bonded in a 5-coordinate geometry to two equivalent Ti(2) and three equivalent Ti(1) atoms. Se(1) is bonded to one Ti(2) and three equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing SeTi4 trigonal pyramids. is represented by the CIF card [CIF]
data_Ti3(TeSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.229
_cell_length_b   7.229
_cell_length_c   6.777
_cell_angle_alpha   63.929
_cell_angle_beta   63.929
_cell_angle_gamma   30.341
_symmetry_Int_Tables_number   1
_cell_volume   159.294
_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  0.254  0.254  0.807  1.0
  Ti  Ti1  1  0.746  0.746  0.193  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Te  Te3  1  0.366  0.366  0.311  1.0
  Te  Te4  1  0.634  0.634  0.689  1.0
  Se  Se5  1  0.116  0.116  0.212  1.0
  Se  Se6  1  0.884  0.884  0.788  1.0
[/CIF]
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