The material described by LiIn(MoSe)6 crystallizes in the hexagonal P-6 space group. Li(1) is bonded in a trigonal planar geometry to three equivalent Se(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted see-saw-like geometry to two equivalent Mo(1), four equivalent Mo(2), two equivalent Se(1), and two equivalent Se(2) atoms. In the second Mo site, Mo(2) is bonded in a distorted see-saw-like geometry to two equivalent Mo(2), four equivalent Mo(1), two equivalent Se(1), and two equivalent Se(2) atoms. In(1) is bonded in a trigonal planar geometry to three equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), and one In(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiIn(MoSe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.456
_cell_length_b   9.456
_cell_length_c   4.515
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   349.652
_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  0.667  0.333  0.500  1.0
  In  In1  1  0.333  0.667  0.000  1.0
  Mo  Mo2  1  0.148  0.175  0.500  1.0
  Mo  Mo3  1  0.825  0.973  0.500  1.0
  Mo  Mo4  1  0.027  0.852  0.500  1.0
  Mo  Mo5  1  0.850  0.826  0.000  1.0
  Mo  Mo6  1  0.174  0.024  0.000  1.0
  Mo  Mo7  1  0.976  0.150  0.000  1.0
  Se  Se8  1  0.351  0.061  0.500  1.0
  Se  Se9  1  0.939  0.290  0.500  1.0
  Se  Se10  1  0.710  0.649  0.500  1.0
  Se  Se11  1  0.660  0.958  0.000  1.0
  Se  Se12  1  0.042  0.703  0.000  1.0
  Se  Se13  1  0.297  0.340  0.000  1.0
[/CIF]
.
The material described by LiIn(MoSe)6 crystallizes in the hexagonal P-6 space group. Li(1) is bonded in a trigonal planar geometry to three equivalent Se(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted see-saw-like geometry to two equivalent Mo(1), four equivalent Mo(2), two equivalent Se(1), and two equivalent Se(2) atoms. In the second Mo site, Mo(2) is bonded in a distorted see-saw-like geometry to two equivalent Mo(2), four equivalent Mo(1), two equivalent Se(1), and two equivalent Se(2) atoms. In(1) is bonded in a trigonal planar geometry to three equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), and one In(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiIn(MoSe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.456
_cell_length_b   9.456
_cell_length_c   4.515
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   349.652
_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  0.667  0.333  0.500  1.0
  In  In1  1  0.333  0.667  0.000  1.0
  Mo  Mo2  1  0.148  0.175  0.500  1.0
  Mo  Mo3  1  0.825  0.973  0.500  1.0
  Mo  Mo4  1  0.027  0.852  0.500  1.0
  Mo  Mo5  1  0.850  0.826  0.000  1.0
  Mo  Mo6  1  0.174  0.024  0.000  1.0
  Mo  Mo7  1  0.976  0.150  0.000  1.0
  Se  Se8  1  0.351  0.061  0.500  1.0
  Se  Se9  1  0.939  0.290  0.500  1.0
  Se  Se10  1  0.710  0.649  0.500  1.0
  Se  Se11  1  0.660  0.958  0.000  1.0
  Se  Se12  1  0.042  0.703  0.000  1.0
  Se  Se13  1  0.297  0.340  0.000  1.0
[/CIF]
.