The material structure described by Zr4Pd2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Pd(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Pd(1) and two equivalent N(1) atoms. Pd(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms. N(1) is bonded to six equivalent Zr(2) atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 35°. is represented by the CIF card [CIF]
data_Zr4Pd2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.884
_cell_length_b   8.884
_cell_length_c   8.884
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   495.781
_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  0.125  0.625  0.625  1.0
  Zr  Zr1  1  0.625  0.125  0.625  1.0
  Zr  Zr2  1  0.625  0.625  0.125  1.0
  Zr  Zr3  1  0.625  0.625  0.625  1.0
  Zr  Zr4  1  0.819  0.819  0.181  1.0
  Zr  Zr5  1  0.181  0.181  0.819  1.0
  Zr  Zr6  1  0.819  0.181  0.819  1.0
  Zr  Zr7  1  0.181  0.819  0.181  1.0
  Zr  Zr8  1  0.181  0.819  0.819  1.0
  Zr  Zr9  1  0.819  0.181  0.181  1.0
  Zr  Zr10  1  0.431  0.431  0.069  1.0
  Zr  Zr11  1  0.069  0.069  0.431  1.0
  Zr  Zr12  1  0.431  0.069  0.431  1.0
  Zr  Zr13  1  0.069  0.431  0.069  1.0
  Zr  Zr14  1  0.069  0.431  0.431  1.0
  Zr  Zr15  1  0.431  0.069  0.069  1.0
  Pd  Pd16  1  0.767  0.411  0.411  1.0
  Pd  Pd17  1  0.411  0.767  0.411  1.0
  Pd  Pd18  1  0.411  0.411  0.767  1.0
  Pd  Pd19  1  0.411  0.411  0.411  1.0
  Pd  Pd20  1  0.483  0.839  0.839  1.0
  Pd  Pd21  1  0.839  0.483  0.839  1.0
  Pd  Pd22  1  0.839  0.839  0.483  1.0
  Pd  Pd23  1  0.839  0.839  0.839  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
.
The material structure described by Zr4Pd2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Pd(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Pd(1) and two equivalent N(1) atoms. Pd(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms. N(1) is bonded to six equivalent Zr(2) atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 35°. is represented by the CIF card [CIF]
data_Zr4Pd2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.884
_cell_length_b   8.884
_cell_length_c   8.884
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   495.781
_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  0.125  0.625  0.625  1.0
  Zr  Zr1  1  0.625  0.125  0.625  1.0
  Zr  Zr2  1  0.625  0.625  0.125  1.0
  Zr  Zr3  1  0.625  0.625  0.625  1.0
  Zr  Zr4  1  0.819  0.819  0.181  1.0
  Zr  Zr5  1  0.181  0.181  0.819  1.0
  Zr  Zr6  1  0.819  0.181  0.819  1.0
  Zr  Zr7  1  0.181  0.819  0.181  1.0
  Zr  Zr8  1  0.181  0.819  0.819  1.0
  Zr  Zr9  1  0.819  0.181  0.181  1.0
  Zr  Zr10  1  0.431  0.431  0.069  1.0
  Zr  Zr11  1  0.069  0.069  0.431  1.0
  Zr  Zr12  1  0.431  0.069  0.431  1.0
  Zr  Zr13  1  0.069  0.431  0.069  1.0
  Zr  Zr14  1  0.069  0.431  0.431  1.0
  Zr  Zr15  1  0.431  0.069  0.069  1.0
  Pd  Pd16  1  0.767  0.411  0.411  1.0
  Pd  Pd17  1  0.411  0.767  0.411  1.0
  Pd  Pd18  1  0.411  0.411  0.767  1.0
  Pd  Pd19  1  0.411  0.411  0.411  1.0
  Pd  Pd20  1  0.483  0.839  0.839  1.0
  Pd  Pd21  1  0.839  0.483  0.839  1.0
  Pd  Pd22  1  0.839  0.839  0.483  1.0
  Pd  Pd23  1  0.839  0.839  0.839  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
.