The crystal structure described by LiTaSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent Se(1) atoms to form LiSe6 octahedra that share corners with twelve equivalent Ta(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and faces with two equivalent Ta(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 45°. Ta(1) is bonded to six equivalent Se(1) atoms to form TaSe6 octahedra that share corners with twelve equivalent Li(1)Se6 octahedra, edges with six equivalent Ta(1)Se6 octahedra, and faces with two equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 45°. Se(1) is bonded to three equivalent Li(1) and three equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing SeLi3Ta3 pentagonal pyramids. is represented by the CIF card [CIF]
data_LiTaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.547
_cell_length_b   3.547
_cell_length_c   6.837
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   74.510
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Ta  Ta1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.333  0.667  0.245  1.0
  Se  Se3  1  0.667  0.333  0.755  1.0
[/CIF]
.
The crystal structure described by LiTaSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent Se(1) atoms to form LiSe6 octahedra that share corners with twelve equivalent Ta(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and faces with two equivalent Ta(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 45°. Ta(1) is bonded to six equivalent Se(1) atoms to form TaSe6 octahedra that share corners with twelve equivalent Li(1)Se6 octahedra, edges with six equivalent Ta(1)Se6 octahedra, and faces with two equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 45°. Se(1) is bonded to three equivalent Li(1) and three equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing SeLi3Ta3 pentagonal pyramids. is represented by the CIF card [CIF]
data_LiTaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.547
_cell_length_b   3.547
_cell_length_c   6.837
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   74.510
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Ta  Ta1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.333  0.667  0.245  1.0
  Se  Se3  1  0.667  0.333  0.755  1.0
[/CIF]
.