The material described by Nb12Sn3Sb 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 Sn(1), and two equivalent Sb(1) 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), two equivalent 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 Sn(1), and two equivalent Sb(1) atoms. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to two equivalent Nb(5), one Sn(2), two equivalent Sn(1), and one Sb(1) atom. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), two equivalent Nb(4), and four equivalent Nb(5) atoms to form SnNb12 cuboctahedra that share edges with six equivalent Sn(1)Nb12 cuboctahedra, faces with four equivalent Sn(2)Nb12 cuboctahedra, and faces with four equivalent Sb(1)Nb12 cuboctahedra. In the second Sn site, Sn(2) 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 Sb(1)Nb12 cuboctahedra, edges with four equivalent Sn(2)Nb12 cuboctahedra, and faces with eight equivalent Sn(1)Nb12 cuboctahedra. Sb(1) is bonded to four equivalent Nb(1), four equivalent Nb(4), and four equivalent Nb(5) atoms to form SbNb12 cuboctahedra that share edges with two equivalent Sn(2)Nb12 cuboctahedra, edges with four equivalent Sb(1)Nb12 cuboctahedra, and faces with eight equivalent Sn(1)Nb12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb12Sn3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.313
_cell_length_b   5.322
_cell_length_c   10.645
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   301.013
_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  0.377  1.0
  Nb  Nb1  1  0.000  0.500  0.877  1.0
  Nb  Nb2  1  0.500  0.250  0.000  1.0
  Nb  Nb3  1  0.500  0.247  0.500  1.0
  Nb  Nb4  1  0.752  0.000  0.251  1.0
  Nb  Nb5  1  0.752  0.000  0.749  1.0
  Nb  Nb6  1  0.000  0.500  0.123  1.0
  Nb  Nb7  1  0.000  0.500  0.623  1.0
  Nb  Nb8  1  0.500  0.750  0.000  1.0
  Nb  Nb9  1  0.500  0.753  0.500  1.0
  Nb  Nb10  1  0.248  0.000  0.251  1.0
  Nb  Nb11  1  0.248  0.000  0.749  1.0
  Sn  Sn12  1  0.500  0.500  0.250  1.0
  Sn  Sn13  1  0.500  0.500  0.750  1.0
  Sn  Sn14  1  0.000  0.000  0.000  1.0
  Sb  Sb15  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by Nb12Sn3Sb 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 Sn(1), and two equivalent Sb(1) 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), two equivalent 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 Sn(1), and two equivalent Sb(1) atoms. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to two equivalent Nb(5), one Sn(2), two equivalent Sn(1), and one Sb(1) atom. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), two equivalent Nb(4), and four equivalent Nb(5) atoms to form SnNb12 cuboctahedra that share edges with six equivalent Sn(1)Nb12 cuboctahedra, faces with four equivalent Sn(2)Nb12 cuboctahedra, and faces with four equivalent Sb(1)Nb12 cuboctahedra. In the second Sn site, Sn(2) 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 Sb(1)Nb12 cuboctahedra, edges with four equivalent Sn(2)Nb12 cuboctahedra, and faces with eight equivalent Sn(1)Nb12 cuboctahedra. Sb(1) is bonded to four equivalent Nb(1), four equivalent Nb(4), and four equivalent Nb(5) atoms to form SbNb12 cuboctahedra that share edges with two equivalent Sn(2)Nb12 cuboctahedra, edges with four equivalent Sb(1)Nb12 cuboctahedra, and faces with eight equivalent Sn(1)Nb12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb12Sn3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.313
_cell_length_b   5.322
_cell_length_c   10.645
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   301.013
_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  0.377  1.0
  Nb  Nb1  1  0.000  0.500  0.877  1.0
  Nb  Nb2  1  0.500  0.250  0.000  1.0
  Nb  Nb3  1  0.500  0.247  0.500  1.0
  Nb  Nb4  1  0.752  0.000  0.251  1.0
  Nb  Nb5  1  0.752  0.000  0.749  1.0
  Nb  Nb6  1  0.000  0.500  0.123  1.0
  Nb  Nb7  1  0.000  0.500  0.623  1.0
  Nb  Nb8  1  0.500  0.750  0.000  1.0
  Nb  Nb9  1  0.500  0.753  0.500  1.0
  Nb  Nb10  1  0.248  0.000  0.251  1.0
  Nb  Nb11  1  0.248  0.000  0.749  1.0
  Sn  Sn12  1  0.500  0.500  0.250  1.0
  Sn  Sn13  1  0.500  0.500  0.750  1.0
  Sn  Sn14  1  0.000  0.000  0.000  1.0
  Sb  Sb15  1  0.000  0.000  0.500  1.0
[/CIF]
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