The crystal structure described by Li3InBr6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent Br(1) atoms to form distorted LiBr6 octahedra that share corners with three equivalent In(1)Br6 octahedra, corners with six equivalent Li(2)Br6 octahedra, edges with three equivalent Li(1)Br6 octahedra, and  a faceface with one In(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the second Li site, Li(2) is bonded to six equivalent Br(1) atoms to form LiBr6 octahedra that share corners with twelve equivalent Li(1)Br6 octahedra and edges with three equivalent In(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In(1) is bonded to six equivalent Br(1) atoms to form InBr6 octahedra that share corners with six equivalent Li(1)Br6 octahedra, edges with three equivalent Li(2)Br6 octahedra, and faces with two equivalent Li(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 54°. Br(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one In(1) atom. is represented by the CIF file [CIF]
data_Li3InBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.938
_cell_length_b   6.938
_cell_length_c   12.715
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   530.093
_cell_formula_units_Z   2
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  0.960  1.0
  Li  Li1  1  0.667  0.333  0.540  1.0
  Li  Li2  1  0.000  0.000  0.250  1.0
  Li  Li3  1  0.000  0.000  0.750  1.0
  Li  Li4  1  0.333  0.667  0.040  1.0
  Li  Li5  1  0.333  0.667  0.460  1.0
  In  In6  1  0.667  0.333  0.250  1.0
  In  In7  1  0.333  0.667  0.750  1.0
  Br  Br8  1  0.656  0.683  0.877  1.0
  Br  Br9  1  0.027  0.344  0.877  1.0
  Br  Br10  1  0.317  0.973  0.877  1.0
  Br  Br11  1  0.344  0.027  0.377  1.0
  Br  Br12  1  0.683  0.656  0.377  1.0
  Br  Br13  1  0.344  0.317  0.123  1.0
  Br  Br14  1  0.683  0.027  0.123  1.0
  Br  Br15  1  0.973  0.656  0.123  1.0
  Br  Br16  1  0.656  0.973  0.623  1.0
  Br  Br17  1  0.027  0.683  0.623  1.0
  Br  Br18  1  0.973  0.317  0.377  1.0
  Br  Br19  1  0.317  0.344  0.623  1.0
[/CIF]
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The crystal structure described by Li3InBr6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent Br(1) atoms to form distorted LiBr6 octahedra that share corners with three equivalent In(1)Br6 octahedra, corners with six equivalent Li(2)Br6 octahedra, edges with three equivalent Li(1)Br6 octahedra, and  a faceface with one In(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the second Li site, Li(2) is bonded to six equivalent Br(1) atoms to form LiBr6 octahedra that share corners with twelve equivalent Li(1)Br6 octahedra and edges with three equivalent In(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In(1) is bonded to six equivalent Br(1) atoms to form InBr6 octahedra that share corners with six equivalent Li(1)Br6 octahedra, edges with three equivalent Li(2)Br6 octahedra, and faces with two equivalent Li(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 54°. Br(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one In(1) atom. is represented by the CIF file [CIF]
data_Li3InBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.938
_cell_length_b   6.938
_cell_length_c   12.715
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   530.093
_cell_formula_units_Z   2
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  0.960  1.0
  Li  Li1  1  0.667  0.333  0.540  1.0
  Li  Li2  1  0.000  0.000  0.250  1.0
  Li  Li3  1  0.000  0.000  0.750  1.0
  Li  Li4  1  0.333  0.667  0.040  1.0
  Li  Li5  1  0.333  0.667  0.460  1.0
  In  In6  1  0.667  0.333  0.250  1.0
  In  In7  1  0.333  0.667  0.750  1.0
  Br  Br8  1  0.656  0.683  0.877  1.0
  Br  Br9  1  0.027  0.344  0.877  1.0
  Br  Br10  1  0.317  0.973  0.877  1.0
  Br  Br11  1  0.344  0.027  0.377  1.0
  Br  Br12  1  0.683  0.656  0.377  1.0
  Br  Br13  1  0.344  0.317  0.123  1.0
  Br  Br14  1  0.683  0.027  0.123  1.0
  Br  Br15  1  0.973  0.656  0.123  1.0
  Br  Br16  1  0.656  0.973  0.623  1.0
  Br  Br17  1  0.027  0.683  0.623  1.0
  Br  Br18  1  0.973  0.317  0.377  1.0
  Br  Br19  1  0.317  0.344  0.623  1.0
[/CIF]
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