The structure described by KIn(MoSe)6 crystallizes in the hexagonal P-6 space group. K(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 K(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 CIF card [CIF]
data_KIn(MoSe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.598
_cell_length_b   9.598
_cell_length_c   4.522
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   360.746
_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
  K  K0  1  0.000  0.000  0.500  1.0
  In  In1  1  0.667  0.333  0.000  1.0
  Mo  Mo2  1  0.490  0.831  0.500  1.0
  Mo  Mo3  1  0.169  0.660  0.500  1.0
  Mo  Mo4  1  0.340  0.510  0.500  1.0
  Mo  Mo5  1  0.178  0.503  0.000  1.0
  Mo  Mo6  1  0.497  0.675  0.000  1.0
  Mo  Mo7  1  0.325  0.822  0.000  1.0
  Se  Se8  1  0.656  0.677  0.500  1.0
  Se  Se9  1  0.323  0.980  0.500  1.0
  Se  Se10  1  0.020  0.344  0.500  1.0
  Se  Se11  1  0.008  0.651  0.000  1.0
  Se  Se12  1  0.349  0.357  0.000  1.0
  Se  Se13  1  0.643  0.992  0.000  1.0
[/CIF]
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The structure described by KIn(MoSe)6 crystallizes in the hexagonal P-6 space group. K(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 K(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 CIF card [CIF]
data_KIn(MoSe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.598
_cell_length_b   9.598
_cell_length_c   4.522
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   360.746
_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
  K  K0  1  0.000  0.000  0.500  1.0
  In  In1  1  0.667  0.333  0.000  1.0
  Mo  Mo2  1  0.490  0.831  0.500  1.0
  Mo  Mo3  1  0.169  0.660  0.500  1.0
  Mo  Mo4  1  0.340  0.510  0.500  1.0
  Mo  Mo5  1  0.178  0.503  0.000  1.0
  Mo  Mo6  1  0.497  0.675  0.000  1.0
  Mo  Mo7  1  0.325  0.822  0.000  1.0
  Se  Se8  1  0.656  0.677  0.500  1.0
  Se  Se9  1  0.323  0.980  0.500  1.0
  Se  Se10  1  0.020  0.344  0.500  1.0
  Se  Se11  1  0.008  0.651  0.000  1.0
  Se  Se12  1  0.349  0.357  0.000  1.0
  Se  Se13  1  0.643  0.992  0.000  1.0
[/CIF]
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