The material described by Co2NbSn crystallizes in the orthorhombic Pmma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to four equivalent Co(1), four equivalent Co(2), two equivalent Sn(1), and two equivalent Sn(2) atoms to form distorted NbCo8Sn4 cuboctahedra that share corners with two equivalent Nb(1)Co8Sn4 cuboctahedra, corners with eight equivalent Sn(2)Nb4Co8 cuboctahedra, edges with two equivalent Nb(1)Co8Sn4 cuboctahedra, faces with two equivalent Nb(1)Co8Sn4 cuboctahedra, faces with two equivalent Sn(2)Nb4Co8 cuboctahedra, and faces with four equivalent Sn(1)Nb4Co8 cuboctahedra. In the second Nb site, Nb(2) is bonded in a 12-coordinate geometry to four equivalent Co(1), four equivalent Co(2), two equivalent Sn(1), and two equivalent Sn(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted body-centered cubic geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Sn(1), and two equivalent Sn(2) atoms. In the second Co site, Co(2) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Sn(1), and two equivalent Sn(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent Nb(1), two equivalent Nb(2), four equivalent Co(1), and four equivalent Co(2) atoms to form distorted SnNb4Co8 cuboctahedra that share corners with four equivalent Sn(1)Nb4Co8 cuboctahedra, edges with four equivalent Sn(1)Nb4Co8 cuboctahedra, edges with four equivalent Sn(2)Nb4Co8 cuboctahedra, faces with four equivalent Nb(1)Co8Sn4 cuboctahedra, and faces with four equivalent Sn(2)Nb4Co8 cuboctahedra. In the second Sn site, Sn(2) is bonded to two equivalent Nb(1), two equivalent Nb(2), four equivalent Co(1), and four equivalent Co(2) atoms to form distorted SnNb4Co8 cuboctahedra that share corners with two equivalent Sn(2)Nb4Co8 cuboctahedra, corners with eight equivalent Nb(1)Co8Sn4 cuboctahedra, edges with two equivalent Sn(2)Nb4Co8 cuboctahedra, edges with four equivalent Sn(1)Nb4Co8 cuboctahedra, faces with two equivalent Nb(1)Co8Sn4 cuboctahedra, faces with two equivalent Sn(2)Nb4Co8 cuboctahedra, and faces with four equivalent Sn(1)Nb4Co8 cuboctahedra. is represented by the CIF file [CIF]
data_NbCo2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.483
_cell_length_b   5.927
_cell_length_c   8.835
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.770
_cell_formula_units_Z   4
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  0.000  0.000  1.0
  Nb  Nb1  1  0.000  0.000  0.500  1.0
  Nb  Nb2  1  0.536  0.500  0.750  1.0
  Nb  Nb3  1  0.464  0.500  0.250  1.0
  Co  Co4  1  0.500  0.749  0.000  1.0
  Co  Co5  1  0.500  0.749  0.500  1.0
  Co  Co6  1  0.500  0.251  0.000  1.0
  Co  Co7  1  0.500  0.251  0.500  1.0
  Co  Co8  1  0.068  0.248  0.750  1.0
  Co  Co9  1  0.932  0.248  0.250  1.0
  Co  Co10  1  0.932  0.752  0.250  1.0
  Co  Co11  1  0.068  0.752  0.750  1.0
  Sn  Sn12  1  0.551  0.000  0.750  1.0
  Sn  Sn13  1  0.449  0.000  0.250  1.0
  Sn  Sn14  1  0.000  0.500  0.000  1.0
  Sn  Sn15  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by Co2NbSn crystallizes in the orthorhombic Pmma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to four equivalent Co(1), four equivalent Co(2), two equivalent Sn(1), and two equivalent Sn(2) atoms to form distorted NbCo8Sn4 cuboctahedra that share corners with two equivalent Nb(1)Co8Sn4 cuboctahedra, corners with eight equivalent Sn(2)Nb4Co8 cuboctahedra, edges with two equivalent Nb(1)Co8Sn4 cuboctahedra, faces with two equivalent Nb(1)Co8Sn4 cuboctahedra, faces with two equivalent Sn(2)Nb4Co8 cuboctahedra, and faces with four equivalent Sn(1)Nb4Co8 cuboctahedra. In the second Nb site, Nb(2) is bonded in a 12-coordinate geometry to four equivalent Co(1), four equivalent Co(2), two equivalent Sn(1), and two equivalent Sn(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted body-centered cubic geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Sn(1), and two equivalent Sn(2) atoms. In the second Co site, Co(2) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Sn(1), and two equivalent Sn(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent Nb(1), two equivalent Nb(2), four equivalent Co(1), and four equivalent Co(2) atoms to form distorted SnNb4Co8 cuboctahedra that share corners with four equivalent Sn(1)Nb4Co8 cuboctahedra, edges with four equivalent Sn(1)Nb4Co8 cuboctahedra, edges with four equivalent Sn(2)Nb4Co8 cuboctahedra, faces with four equivalent Nb(1)Co8Sn4 cuboctahedra, and faces with four equivalent Sn(2)Nb4Co8 cuboctahedra. In the second Sn site, Sn(2) is bonded to two equivalent Nb(1), two equivalent Nb(2), four equivalent Co(1), and four equivalent Co(2) atoms to form distorted SnNb4Co8 cuboctahedra that share corners with two equivalent Sn(2)Nb4Co8 cuboctahedra, corners with eight equivalent Nb(1)Co8Sn4 cuboctahedra, edges with two equivalent Sn(2)Nb4Co8 cuboctahedra, edges with four equivalent Sn(1)Nb4Co8 cuboctahedra, faces with two equivalent Nb(1)Co8Sn4 cuboctahedra, faces with two equivalent Sn(2)Nb4Co8 cuboctahedra, and faces with four equivalent Sn(1)Nb4Co8 cuboctahedra. is represented by the CIF file [CIF]
data_NbCo2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.483
_cell_length_b   5.927
_cell_length_c   8.835
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.770
_cell_formula_units_Z   4
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  0.000  0.000  1.0
  Nb  Nb1  1  0.000  0.000  0.500  1.0
  Nb  Nb2  1  0.536  0.500  0.750  1.0
  Nb  Nb3  1  0.464  0.500  0.250  1.0
  Co  Co4  1  0.500  0.749  0.000  1.0
  Co  Co5  1  0.500  0.749  0.500  1.0
  Co  Co6  1  0.500  0.251  0.000  1.0
  Co  Co7  1  0.500  0.251  0.500  1.0
  Co  Co8  1  0.068  0.248  0.750  1.0
  Co  Co9  1  0.932  0.248  0.250  1.0
  Co  Co10  1  0.932  0.752  0.250  1.0
  Co  Co11  1  0.068  0.752  0.750  1.0
  Sn  Sn12  1  0.551  0.000  0.750  1.0
  Sn  Sn13  1  0.449  0.000  0.250  1.0
  Sn  Sn14  1  0.000  0.500  0.000  1.0
  Sn  Sn15  1  0.000  0.500  0.500  1.0
[/CIF]
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