The crystal structure described by LiHoS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent Ho(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Ho(1)S6 octahedra. The corner-sharing octahedra are not tilted. Ho(1) is bonded to six equivalent S(1) atoms to form HoS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Ho(1)S6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form a mixture of edge and corner-sharing SLi3Ho3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.531
_cell_length_b   6.531
_cell_length_c   6.531
_cell_angle_alpha   34.567
_cell_angle_beta   34.567
_cell_angle_gamma   34.567
_symmetry_Int_Tables_number   1
_cell_volume   79.994
_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  0.500  0.500  0.500  1.0
  Ho  Ho1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.750  0.750  0.750  1.0
  S  S3  1  0.250  0.250  0.250  1.0
[/CIF]
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The crystal structure described by LiHoS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent Ho(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Ho(1)S6 octahedra. The corner-sharing octahedra are not tilted. Ho(1) is bonded to six equivalent S(1) atoms to form HoS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Ho(1)S6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to three equivalent Li(1) and three equivalent Ho(1) atoms to form a mixture of edge and corner-sharing SLi3Ho3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.531
_cell_length_b   6.531
_cell_length_c   6.531
_cell_angle_alpha   34.567
_cell_angle_beta   34.567
_cell_angle_gamma   34.567
_symmetry_Int_Tables_number   1
_cell_volume   79.994
_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  0.500  0.500  0.500  1.0
  Ho  Ho1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.750  0.750  0.750  1.0
  S  S3  1  0.250  0.250  0.250  1.0
[/CIF]
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