The material described by Zr3Bi5 crystallizes in the tetragonal P-4n2 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent Bi(1), two equivalent Bi(2), and four equivalent Bi(3) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to four equivalent Bi(1) and four equivalent Bi(3) atoms. In the third Zr site, Zr(3) is bonded in a 8-coordinate geometry to two equivalent Bi(2), two equivalent Bi(3), and four equivalent Bi(1) atoms. In the fourth Zr site, Zr(4) is bonded in a 6-coordinate geometry to two equivalent Bi(2) and four equivalent Bi(1) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(2), one Zr(4), and two equivalent Zr(3) atoms. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one Zr(4), two equivalent Zr(1), and two equivalent Zr(3) atoms. In the third Bi site, Bi(3) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Zr3Bi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.023
_cell_length_b   7.023
_cell_length_c   17.182
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   847.568
_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
  Zr  Zr0  1  0.000  0.500  0.588  1.0
  Zr  Zr1  1  0.500  0.000  0.412  1.0
  Zr  Zr2  1  0.500  0.000  0.088  1.0
  Zr  Zr3  1  0.000  0.500  0.912  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.500  0.500  0.500  1.0
  Zr  Zr6  1  0.000  0.000  0.325  1.0
  Zr  Zr7  1  0.000  0.000  0.675  1.0
  Zr  Zr8  1  0.500  0.500  0.825  1.0
  Zr  Zr9  1  0.500  0.500  0.175  1.0
  Zr  Zr10  1  0.000  0.500  0.250  1.0
  Zr  Zr11  1  0.500  0.000  0.750  1.0
  Bi  Bi12  1  0.343  0.305  0.652  1.0
  Bi  Bi13  1  0.657  0.695  0.652  1.0
  Bi  Bi14  1  0.305  0.657  0.348  1.0
  Bi  Bi15  1  0.843  0.195  0.152  1.0
  Bi  Bi16  1  0.695  0.343  0.348  1.0
  Bi  Bi17  1  0.157  0.805  0.152  1.0
  Bi  Bi18  1  0.805  0.843  0.848  1.0
  Bi  Bi19  1  0.195  0.157  0.848  1.0
  Bi  Bi20  1  0.332  0.168  0.250  1.0
  Bi  Bi21  1  0.668  0.832  0.250  1.0
  Bi  Bi22  1  0.168  0.668  0.750  1.0
  Bi  Bi23  1  0.832  0.332  0.750  1.0
  Bi  Bi24  1  0.233  0.343  0.052  1.0
  Bi  Bi25  1  0.767  0.657  0.052  1.0
  Bi  Bi26  1  0.343  0.768  0.948  1.0
  Bi  Bi27  1  0.732  0.157  0.552  1.0
  Bi  Bi28  1  0.657  0.232  0.948  1.0
  Bi  Bi29  1  0.268  0.843  0.552  1.0
  Bi  Bi30  1  0.843  0.733  0.448  1.0
  Bi  Bi31  1  0.157  0.267  0.448  1.0
[/CIF]
.
The material described by Zr3Bi5 crystallizes in the tetragonal P-4n2 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent Bi(1), two equivalent Bi(2), and four equivalent Bi(3) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to four equivalent Bi(1) and four equivalent Bi(3) atoms. In the third Zr site, Zr(3) is bonded in a 8-coordinate geometry to two equivalent Bi(2), two equivalent Bi(3), and four equivalent Bi(1) atoms. In the fourth Zr site, Zr(4) is bonded in a 6-coordinate geometry to two equivalent Bi(2) and four equivalent Bi(1) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(2), one Zr(4), and two equivalent Zr(3) atoms. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one Zr(4), two equivalent Zr(1), and two equivalent Zr(3) atoms. In the third Bi site, Bi(3) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Zr3Bi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.023
_cell_length_b   7.023
_cell_length_c   17.182
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   847.568
_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
  Zr  Zr0  1  0.000  0.500  0.588  1.0
  Zr  Zr1  1  0.500  0.000  0.412  1.0
  Zr  Zr2  1  0.500  0.000  0.088  1.0
  Zr  Zr3  1  0.000  0.500  0.912  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.500  0.500  0.500  1.0
  Zr  Zr6  1  0.000  0.000  0.325  1.0
  Zr  Zr7  1  0.000  0.000  0.675  1.0
  Zr  Zr8  1  0.500  0.500  0.825  1.0
  Zr  Zr9  1  0.500  0.500  0.175  1.0
  Zr  Zr10  1  0.000  0.500  0.250  1.0
  Zr  Zr11  1  0.500  0.000  0.750  1.0
  Bi  Bi12  1  0.343  0.305  0.652  1.0
  Bi  Bi13  1  0.657  0.695  0.652  1.0
  Bi  Bi14  1  0.305  0.657  0.348  1.0
  Bi  Bi15  1  0.843  0.195  0.152  1.0
  Bi  Bi16  1  0.695  0.343  0.348  1.0
  Bi  Bi17  1  0.157  0.805  0.152  1.0
  Bi  Bi18  1  0.805  0.843  0.848  1.0
  Bi  Bi19  1  0.195  0.157  0.848  1.0
  Bi  Bi20  1  0.332  0.168  0.250  1.0
  Bi  Bi21  1  0.668  0.832  0.250  1.0
  Bi  Bi22  1  0.168  0.668  0.750  1.0
  Bi  Bi23  1  0.832  0.332  0.750  1.0
  Bi  Bi24  1  0.233  0.343  0.052  1.0
  Bi  Bi25  1  0.767  0.657  0.052  1.0
  Bi  Bi26  1  0.343  0.768  0.948  1.0
  Bi  Bi27  1  0.732  0.157  0.552  1.0
  Bi  Bi28  1  0.657  0.232  0.948  1.0
  Bi  Bi29  1  0.268  0.843  0.552  1.0
  Bi  Bi30  1  0.843  0.733  0.448  1.0
  Bi  Bi31  1  0.157  0.267  0.448  1.0
[/CIF]
.