The structure described by Na3InCl6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent Cl(1) atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent In(1)Cl6 octahedra, corners with six equivalent Na(2)Cl6 octahedra, edges with three equivalent Na(1)Cl6 pentagonal pyramids, and  a faceface with one In(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. In the second Na site, Na(2) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with twelve equivalent Na(1)Cl6 pentagonal pyramids and edges with three equivalent In(1)Cl6 octahedra. In(1) is bonded to six equivalent Cl(1) atoms to form InCl6 octahedra that share corners with six equivalent Na(1)Cl6 pentagonal pyramids, edges with three equivalent Na(2)Cl6 octahedra, and faces with two equivalent Na(1)Cl6 pentagonal pyramids. Cl(1) is bonded in a distorted see-saw-like geometry to one Na(2), two equivalent Na(1), and one In(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3InCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.892
_cell_length_b   6.892
_cell_length_c   12.395
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   509.930
_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
  Na  Na0  1  0.333  0.667  0.039  1.0
  Na  Na1  1  0.333  0.667  0.461  1.0
  Na  Na2  1  0.000  0.000  0.750  1.0
  Na  Na3  1  0.000  0.000  0.250  1.0
  Na  Na4  1  0.667  0.333  0.961  1.0
  Na  Na5  1  0.667  0.333  0.539  1.0
  In  In6  1  0.333  0.667  0.750  1.0
  In  In7  1  0.667  0.333  0.250  1.0
  Cl  Cl8  1  0.363  0.046  0.128  1.0
  Cl  Cl9  1  0.954  0.317  0.128  1.0
  Cl  Cl10  1  0.683  0.637  0.128  1.0
  Cl  Cl11  1  0.637  0.683  0.628  1.0
  Cl  Cl12  1  0.317  0.954  0.628  1.0
  Cl  Cl13  1  0.637  0.954  0.872  1.0
  Cl  Cl14  1  0.317  0.363  0.872  1.0
  Cl  Cl15  1  0.046  0.683  0.872  1.0
  Cl  Cl16  1  0.363  0.317  0.372  1.0
  Cl  Cl17  1  0.954  0.637  0.372  1.0
  Cl  Cl18  1  0.046  0.363  0.628  1.0
  Cl  Cl19  1  0.683  0.046  0.372  1.0
[/CIF]
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The structure described by Na3InCl6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent Cl(1) atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent In(1)Cl6 octahedra, corners with six equivalent Na(2)Cl6 octahedra, edges with three equivalent Na(1)Cl6 pentagonal pyramids, and  a faceface with one In(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. In the second Na site, Na(2) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with twelve equivalent Na(1)Cl6 pentagonal pyramids and edges with three equivalent In(1)Cl6 octahedra. In(1) is bonded to six equivalent Cl(1) atoms to form InCl6 octahedra that share corners with six equivalent Na(1)Cl6 pentagonal pyramids, edges with three equivalent Na(2)Cl6 octahedra, and faces with two equivalent Na(1)Cl6 pentagonal pyramids. Cl(1) is bonded in a distorted see-saw-like geometry to one Na(2), two equivalent Na(1), and one In(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3InCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.892
_cell_length_b   6.892
_cell_length_c   12.395
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   509.930
_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
  Na  Na0  1  0.333  0.667  0.039  1.0
  Na  Na1  1  0.333  0.667  0.461  1.0
  Na  Na2  1  0.000  0.000  0.750  1.0
  Na  Na3  1  0.000  0.000  0.250  1.0
  Na  Na4  1  0.667  0.333  0.961  1.0
  Na  Na5  1  0.667  0.333  0.539  1.0
  In  In6  1  0.333  0.667  0.750  1.0
  In  In7  1  0.667  0.333  0.250  1.0
  Cl  Cl8  1  0.363  0.046  0.128  1.0
  Cl  Cl9  1  0.954  0.317  0.128  1.0
  Cl  Cl10  1  0.683  0.637  0.128  1.0
  Cl  Cl11  1  0.637  0.683  0.628  1.0
  Cl  Cl12  1  0.317  0.954  0.628  1.0
  Cl  Cl13  1  0.637  0.954  0.872  1.0
  Cl  Cl14  1  0.317  0.363  0.872  1.0
  Cl  Cl15  1  0.046  0.683  0.872  1.0
  Cl  Cl16  1  0.363  0.317  0.372  1.0
  Cl  Cl17  1  0.954  0.637  0.372  1.0
  Cl  Cl18  1  0.046  0.363  0.628  1.0
  Cl  Cl19  1  0.683  0.046  0.372  1.0
[/CIF]
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