The compound described by Nb12InSn3 crystallizes in the orthorhombic Pmmm space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(2), two equivalent In(1), and two equivalent Sn(2) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(2), two equivalent Sn(1), and two equivalent Sn(2) atoms. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to two equivalent Nb(3), one In(1), one Sn(1), and two equivalent Sn(2) atoms. In the fourth Nb site, Nb(4) is bonded in a 6-coordinate geometry to two equivalent Nb(4), two equivalent In(1), and two equivalent Sn(2) atoms. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to two equivalent Nb(5), two equivalent Sn(1), and two equivalent Sn(2) atoms. In(1) is bonded to four equivalent Nb(1), four equivalent Nb(3), and four equivalent Nb(4) atoms to form InNb12 cuboctahedra that share edges with two equivalent Sn(1)Nb12 cuboctahedra, edges with four equivalent In(1)Nb12 cuboctahedra, and faces with eight equivalent Sn(2)Nb12 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to four equivalent Nb(2), four equivalent Nb(3), and four equivalent Nb(5) atoms to form SnNb12 cuboctahedra that share edges with two equivalent In(1)Nb12 cuboctahedra, edges with four equivalent Sn(1)Nb12 cuboctahedra, and faces with eight equivalent Sn(2)Nb12 cuboctahedra. In the second Sn site, Sn(2) is bonded to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(4), two equivalent Nb(5), and four equivalent Nb(3) atoms to form SnNb12 cuboctahedra that share edges with six equivalent Sn(2)Nb12 cuboctahedra, faces with four equivalent In(1)Nb12 cuboctahedra, and faces with four equivalent Sn(1)Nb12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb12InSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   5.363
_cell_length_c   10.608
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   303.014
_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
  Nb  Nb0  1  0.000  0.500  0.128  1.0
  Nb  Nb1  1  0.000  0.500  0.629  1.0
  Nb  Nb2  1  0.500  0.244  0.749  1.0
  Nb  Nb3  1  0.500  0.244  0.251  1.0
  Nb  Nb4  1  0.752  0.000  0.000  1.0
  Nb  Nb5  1  0.748  0.000  0.500  1.0
  Nb  Nb6  1  0.000  0.500  0.872  1.0
  Nb  Nb7  1  0.000  0.500  0.371  1.0
  Nb  Nb8  1  0.500  0.756  0.749  1.0
  Nb  Nb9  1  0.500  0.756  0.251  1.0
  Nb  Nb10  1  0.248  0.000  0.000  1.0
  Nb  Nb11  1  0.252  0.000  0.500  1.0
  In  In12  1  0.500  0.500  0.000  1.0
  Sn  Sn13  1  0.500  0.500  0.500  1.0
  Sn  Sn14  1  0.000  0.000  0.750  1.0
  Sn  Sn15  1  0.000  0.000  0.250  1.0
[/CIF]
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The compound described by Nb12InSn3 crystallizes in the orthorhombic Pmmm space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(2), two equivalent In(1), and two equivalent Sn(2) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(2), two equivalent Sn(1), and two equivalent Sn(2) atoms. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to two equivalent Nb(3), one In(1), one Sn(1), and two equivalent Sn(2) atoms. In the fourth Nb site, Nb(4) is bonded in a 6-coordinate geometry to two equivalent Nb(4), two equivalent In(1), and two equivalent Sn(2) atoms. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to two equivalent Nb(5), two equivalent Sn(1), and two equivalent Sn(2) atoms. In(1) is bonded to four equivalent Nb(1), four equivalent Nb(3), and four equivalent Nb(4) atoms to form InNb12 cuboctahedra that share edges with two equivalent Sn(1)Nb12 cuboctahedra, edges with four equivalent In(1)Nb12 cuboctahedra, and faces with eight equivalent Sn(2)Nb12 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to four equivalent Nb(2), four equivalent Nb(3), and four equivalent Nb(5) atoms to form SnNb12 cuboctahedra that share edges with two equivalent In(1)Nb12 cuboctahedra, edges with four equivalent Sn(1)Nb12 cuboctahedra, and faces with eight equivalent Sn(2)Nb12 cuboctahedra. In the second Sn site, Sn(2) is bonded to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(4), two equivalent Nb(5), and four equivalent Nb(3) atoms to form SnNb12 cuboctahedra that share edges with six equivalent Sn(2)Nb12 cuboctahedra, faces with four equivalent In(1)Nb12 cuboctahedra, and faces with four equivalent Sn(1)Nb12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb12InSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   5.363
_cell_length_c   10.608
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   303.014
_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
  Nb  Nb0  1  0.000  0.500  0.128  1.0
  Nb  Nb1  1  0.000  0.500  0.629  1.0
  Nb  Nb2  1  0.500  0.244  0.749  1.0
  Nb  Nb3  1  0.500  0.244  0.251  1.0
  Nb  Nb4  1  0.752  0.000  0.000  1.0
  Nb  Nb5  1  0.748  0.000  0.500  1.0
  Nb  Nb6  1  0.000  0.500  0.872  1.0
  Nb  Nb7  1  0.000  0.500  0.371  1.0
  Nb  Nb8  1  0.500  0.756  0.749  1.0
  Nb  Nb9  1  0.500  0.756  0.251  1.0
  Nb  Nb10  1  0.248  0.000  0.000  1.0
  Nb  Nb11  1  0.252  0.000  0.500  1.0
  In  In12  1  0.500  0.500  0.000  1.0
  Sn  Sn13  1  0.500  0.500  0.500  1.0
  Sn  Sn14  1  0.000  0.000  0.750  1.0
  Sn  Sn15  1  0.000  0.000  0.250  1.0
[/CIF]
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