The compound described by NbZn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. In the second Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. In the fourth Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Nb(2), four equivalent Nb(1), two equivalent Zn(3), and four equivalent Zn(1) atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra. In the second Zn site, Zn(2) is bonded to two equivalent Nb(1); four Nb(2,2); two equivalent Zn(3); and four equivalent Zn(2) atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra. In the third Zn site, Zn(3) is bonded to three equivalent Nb(1), three equivalent Nb(2), three equivalent Zn(1), and three equivalent Zn(2) atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra. is represented by the CIF file [CIF]
data_NbZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.028
_cell_length_b   5.028
_cell_length_c   16.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   356.061
_cell_formula_units_Z   8
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  0.333  0.667  0.657  1.0
  Nb  Nb1  1  0.667  0.333  0.157  1.0
  Nb  Nb2  1  0.667  0.333  0.343  1.0
  Nb  Nb3  1  0.333  0.667  0.843  1.0
  Nb  Nb4  1  0.000  0.000  0.409  1.0
  Nb  Nb5  1  0.000  0.000  0.909  1.0
  Nb  Nb6  1  0.000  0.000  0.591  1.0
  Nb  Nb7  1  0.000  0.000  0.091  1.0
  Zn  Zn8  1  0.839  0.678  0.750  1.0
  Zn  Zn9  1  0.161  0.839  0.250  1.0
  Zn  Zn10  1  0.678  0.839  0.250  1.0
  Zn  Zn11  1  0.322  0.161  0.750  1.0
  Zn  Zn12  1  0.839  0.161  0.750  1.0
  Zn  Zn13  1  0.161  0.322  0.250  1.0
  Zn  Zn14  1  0.500  0.000  0.500  1.0
  Zn  Zn15  1  0.500  0.500  0.000  1.0
  Zn  Zn16  1  0.333  0.667  0.127  1.0
  Zn  Zn17  1  0.667  0.333  0.627  1.0
  Zn  Zn18  1  0.667  0.333  0.873  1.0
  Zn  Zn19  1  0.333  0.667  0.373  1.0
  Zn  Zn20  1  0.500  0.000  0.000  1.0
  Zn  Zn21  1  0.500  0.500  0.500  1.0
  Zn  Zn22  1  0.000  0.500  0.500  1.0
  Zn  Zn23  1  0.000  0.500  0.000  1.0
[/CIF]
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The compound described by NbZn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. In the second Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. In the fourth Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Nb(2), four equivalent Nb(1), two equivalent Zn(3), and four equivalent Zn(1) atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra. In the second Zn site, Zn(2) is bonded to two equivalent Nb(1); four Nb(2,2); two equivalent Zn(3); and four equivalent Zn(2) atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra. In the third Zn site, Zn(3) is bonded to three equivalent Nb(1), three equivalent Nb(2), three equivalent Zn(1), and three equivalent Zn(2) atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra. is represented by the CIF file [CIF]
data_NbZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.028
_cell_length_b   5.028
_cell_length_c   16.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   356.061
_cell_formula_units_Z   8
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  0.333  0.667  0.657  1.0
  Nb  Nb1  1  0.667  0.333  0.157  1.0
  Nb  Nb2  1  0.667  0.333  0.343  1.0
  Nb  Nb3  1  0.333  0.667  0.843  1.0
  Nb  Nb4  1  0.000  0.000  0.409  1.0
  Nb  Nb5  1  0.000  0.000  0.909  1.0
  Nb  Nb6  1  0.000  0.000  0.591  1.0
  Nb  Nb7  1  0.000  0.000  0.091  1.0
  Zn  Zn8  1  0.839  0.678  0.750  1.0
  Zn  Zn9  1  0.161  0.839  0.250  1.0
  Zn  Zn10  1  0.678  0.839  0.250  1.0
  Zn  Zn11  1  0.322  0.161  0.750  1.0
  Zn  Zn12  1  0.839  0.161  0.750  1.0
  Zn  Zn13  1  0.161  0.322  0.250  1.0
  Zn  Zn14  1  0.500  0.000  0.500  1.0
  Zn  Zn15  1  0.500  0.500  0.000  1.0
  Zn  Zn16  1  0.333  0.667  0.127  1.0
  Zn  Zn17  1  0.667  0.333  0.627  1.0
  Zn  Zn18  1  0.667  0.333  0.873  1.0
  Zn  Zn19  1  0.333  0.667  0.373  1.0
  Zn  Zn20  1  0.500  0.000  0.000  1.0
  Zn  Zn21  1  0.500  0.500  0.500  1.0
  Zn  Zn22  1  0.000  0.500  0.500  1.0
  Zn  Zn23  1  0.000  0.500  0.000  1.0
[/CIF]
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