The compound described by CsCu3TiSe4 crystallizes in the cubic P-43m space group. Cs(1) is bonded to four equivalent Se(1) atoms to form CsSe4 tetrahedra that share corners with four equivalent Ti(1)Se4 tetrahedra. Ti(1) is bonded to four equivalent Se(1) atoms to form TiSe4 tetrahedra that share corners with four equivalent Cs(1)Se4 tetrahedra. Cu(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. Se(1) is bonded to one Cs(1), one Ti(1), and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SeCsTiCu3 trigonal bipyramids. is represented by the CIF file [CIF]
data_CsTiCu3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.320
_cell_length_b   6.320
_cell_length_c   6.320
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.464
_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
  Cs  Cs0  1  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Se  Se5  1  0.216  0.216  0.216  1.0
  Se  Se6  1  0.784  0.784  0.216  1.0
  Se  Se7  1  0.216  0.784  0.784  1.0
  Se  Se8  1  0.784  0.216  0.784  1.0
[/CIF]
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The compound described by CsCu3TiSe4 crystallizes in the cubic P-43m space group. Cs(1) is bonded to four equivalent Se(1) atoms to form CsSe4 tetrahedra that share corners with four equivalent Ti(1)Se4 tetrahedra. Ti(1) is bonded to four equivalent Se(1) atoms to form TiSe4 tetrahedra that share corners with four equivalent Cs(1)Se4 tetrahedra. Cu(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. Se(1) is bonded to one Cs(1), one Ti(1), and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SeCsTiCu3 trigonal bipyramids. is represented by the CIF file [CIF]
data_CsTiCu3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.320
_cell_length_b   6.320
_cell_length_c   6.320
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.464
_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
  Cs  Cs0  1  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Se  Se5  1  0.216  0.216  0.216  1.0
  Se  Se6  1  0.784  0.784  0.216  1.0
  Se  Se7  1  0.216  0.784  0.784  1.0
  Se  Se8  1  0.784  0.216  0.784  1.0
[/CIF]
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