The material described by Nb6Sn5 crystallizes in the orthorhombic Immm space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to four equivalent Nb(3), one Sn(1), two equivalent Sn(2), two equivalent Sn(3), and two equivalent Sn(4) atoms. In the second Nb site, Nb(2) is bonded in a 12-coordinate geometry to two equivalent Nb(2), four equivalent Nb(4), two equivalent Sn(1), and four equivalent Sn(4) atoms. In the third Nb site, Nb(3) is bonded in a 12-coordinate geometry to two equivalent Nb(1), two equivalent Nb(3), two equivalent Nb(4), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(4) atoms. In the fourth Nb site, Nb(4) is bonded in a 6-coordinate geometry to two equivalent Nb(2), two equivalent Nb(3), one Sn(1), one Sn(2), two equivalent Sn(3), and two equivalent Sn(4) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(2), two equivalent Nb(4), and four equivalent Nb(3) atoms. In the second Sn site, Sn(2) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent Nb(4), and four equivalent Nb(3) atoms. In the third Sn site, Sn(3) is bonded in a 8-coordinate geometry to two equivalent Nb(1), four equivalent Nb(4), and two equivalent Sn(3) atoms. In the fourth Sn site, Sn(4) is bonded in a 7-coordinate geometry to one Nb(1), two equivalent Nb(2), two equivalent Nb(3), and two equivalent Nb(4) atoms. is represented by the CIF card [CIF]
data_Nb6Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.062
_cell_length_b   10.062
_cell_length_c   10.062
_cell_angle_alpha   147.234
_cell_angle_beta   125.049
_cell_angle_gamma   65.470
_symmetry_Int_Tables_number   1
_cell_volume   446.059
_cell_formula_units_Z   2
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  0.654  0.654  0.000  1.0
  Nb  Nb1  1  0.346  0.346  0.000  1.0
  Nb  Nb2  1  0.000  0.758  0.758  1.0
  Nb  Nb3  1  0.000  0.242  0.242  1.0
  Nb  Nb4  1  0.500  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.500  0.000  1.0
  Nb  Nb6  1  0.000  0.000  0.500  1.0
  Nb  Nb7  1  0.500  0.500  0.500  1.0
  Nb  Nb8  1  0.645  0.916  0.729  1.0
  Nb  Nb9  1  0.187  0.916  0.271  1.0
  Nb  Nb10  1  0.813  0.084  0.729  1.0
  Nb  Nb11  1  0.355  0.084  0.271  1.0
  Sn  Sn12  1  0.832  0.832  0.000  1.0
  Sn  Sn13  1  0.168  0.168  0.000  1.0
  Sn  Sn14  1  0.295  0.795  0.500  1.0
  Sn  Sn15  1  0.705  0.205  0.500  1.0
  Sn  Sn16  1  0.500  0.744  0.244  1.0
  Sn  Sn17  1  0.500  0.256  0.756  1.0
  Sn  Sn18  1  0.297  0.604  0.693  1.0
  Sn  Sn19  1  0.911  0.604  0.307  1.0
  Sn  Sn20  1  0.089  0.396  0.693  1.0
  Sn  Sn21  1  0.703  0.396  0.307  1.0
[/CIF]
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The material described by Nb6Sn5 crystallizes in the orthorhombic Immm space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to four equivalent Nb(3), one Sn(1), two equivalent Sn(2), two equivalent Sn(3), and two equivalent Sn(4) atoms. In the second Nb site, Nb(2) is bonded in a 12-coordinate geometry to two equivalent Nb(2), four equivalent Nb(4), two equivalent Sn(1), and four equivalent Sn(4) atoms. In the third Nb site, Nb(3) is bonded in a 12-coordinate geometry to two equivalent Nb(1), two equivalent Nb(3), two equivalent Nb(4), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(4) atoms. In the fourth Nb site, Nb(4) is bonded in a 6-coordinate geometry to two equivalent Nb(2), two equivalent Nb(3), one Sn(1), one Sn(2), two equivalent Sn(3), and two equivalent Sn(4) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(2), two equivalent Nb(4), and four equivalent Nb(3) atoms. In the second Sn site, Sn(2) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent Nb(4), and four equivalent Nb(3) atoms. In the third Sn site, Sn(3) is bonded in a 8-coordinate geometry to two equivalent Nb(1), four equivalent Nb(4), and two equivalent Sn(3) atoms. In the fourth Sn site, Sn(4) is bonded in a 7-coordinate geometry to one Nb(1), two equivalent Nb(2), two equivalent Nb(3), and two equivalent Nb(4) atoms. is represented by the CIF card [CIF]
data_Nb6Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.062
_cell_length_b   10.062
_cell_length_c   10.062
_cell_angle_alpha   147.234
_cell_angle_beta   125.049
_cell_angle_gamma   65.470
_symmetry_Int_Tables_number   1
_cell_volume   446.059
_cell_formula_units_Z   2
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  0.654  0.654  0.000  1.0
  Nb  Nb1  1  0.346  0.346  0.000  1.0
  Nb  Nb2  1  0.000  0.758  0.758  1.0
  Nb  Nb3  1  0.000  0.242  0.242  1.0
  Nb  Nb4  1  0.500  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.500  0.000  1.0
  Nb  Nb6  1  0.000  0.000  0.500  1.0
  Nb  Nb7  1  0.500  0.500  0.500  1.0
  Nb  Nb8  1  0.645  0.916  0.729  1.0
  Nb  Nb9  1  0.187  0.916  0.271  1.0
  Nb  Nb10  1  0.813  0.084  0.729  1.0
  Nb  Nb11  1  0.355  0.084  0.271  1.0
  Sn  Sn12  1  0.832  0.832  0.000  1.0
  Sn  Sn13  1  0.168  0.168  0.000  1.0
  Sn  Sn14  1  0.295  0.795  0.500  1.0
  Sn  Sn15  1  0.705  0.205  0.500  1.0
  Sn  Sn16  1  0.500  0.744  0.244  1.0
  Sn  Sn17  1  0.500  0.256  0.756  1.0
  Sn  Sn18  1  0.297  0.604  0.693  1.0
  Sn  Sn19  1  0.911  0.604  0.307  1.0
  Sn  Sn20  1  0.089  0.396  0.693  1.0
  Sn  Sn21  1  0.703  0.396  0.307  1.0
[/CIF]
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