The material described by Nb3Cr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted square co-planar geometry to eight equivalent Nb(2) and four equivalent Cr(1) atoms. In the second Nb site, Nb(2) is bonded to four equivalent Nb(1), four equivalent Nb(2), and four equivalent Cr(1) atoms to form NbNb8Cr4 cuboctahedra that share corners with twelve equivalent Nb(2)Nb8Cr4 cuboctahedra, edges with eight equivalent Nb(2)Nb8Cr4 cuboctahedra, edges with eight equivalent Cr(1)Nb12 cuboctahedra, faces with four equivalent Cr(1)Nb12 cuboctahedra, and faces with ten equivalent Nb(2)Nb8Cr4 cuboctahedra. Cr(1) is bonded to four equivalent Nb(1) and eight equivalent Nb(2) atoms to form CrNb12 cuboctahedra that share corners with four equivalent Cr(1)Nb12 cuboctahedra, edges with eight equivalent Cr(1)Nb12 cuboctahedra, edges with sixteen equivalent Nb(2)Nb8Cr4 cuboctahedra, faces with four equivalent Cr(1)Nb12 cuboctahedra, and faces with eight equivalent Nb(2)Nb8Cr4 cuboctahedra. is represented by the CIF file [CIF]
data_Nb3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.473
_cell_length_b   5.473
_cell_length_c   5.473
_cell_angle_alpha   139.444
_cell_angle_beta   139.444
_cell_angle_gamma   58.698
_symmetry_Int_Tables_number   1
_cell_volume   68.643
_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  0.500  0.500  0.000  1.0
  Nb  Nb1  1  0.750  0.250  0.500  1.0
  Nb  Nb2  1  0.250  0.750  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Nb3Cr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted square co-planar geometry to eight equivalent Nb(2) and four equivalent Cr(1) atoms. In the second Nb site, Nb(2) is bonded to four equivalent Nb(1), four equivalent Nb(2), and four equivalent Cr(1) atoms to form NbNb8Cr4 cuboctahedra that share corners with twelve equivalent Nb(2)Nb8Cr4 cuboctahedra, edges with eight equivalent Nb(2)Nb8Cr4 cuboctahedra, edges with eight equivalent Cr(1)Nb12 cuboctahedra, faces with four equivalent Cr(1)Nb12 cuboctahedra, and faces with ten equivalent Nb(2)Nb8Cr4 cuboctahedra. Cr(1) is bonded to four equivalent Nb(1) and eight equivalent Nb(2) atoms to form CrNb12 cuboctahedra that share corners with four equivalent Cr(1)Nb12 cuboctahedra, edges with eight equivalent Cr(1)Nb12 cuboctahedra, edges with sixteen equivalent Nb(2)Nb8Cr4 cuboctahedra, faces with four equivalent Cr(1)Nb12 cuboctahedra, and faces with eight equivalent Nb(2)Nb8Cr4 cuboctahedra. is represented by the CIF file [CIF]
data_Nb3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.473
_cell_length_b   5.473
_cell_length_c   5.473
_cell_angle_alpha   139.444
_cell_angle_beta   139.444
_cell_angle_gamma   58.698
_symmetry_Int_Tables_number   1
_cell_volume   68.643
_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  0.500  0.500  0.000  1.0
  Nb  Nb1  1  0.750  0.250  0.500  1.0
  Nb  Nb2  1  0.250  0.750  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.000  1.0
[/CIF]
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