The material structure described by Pd3Zr is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form a mixture of corner and face-sharing ZrPd12 cuboctahedra. In the second Zr site, Zr(2) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form a mixture of corner and face-sharing ZrPd12 cuboctahedra. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted square co-planar geometry to two equivalent Zr(1) and two equivalent Zr(2) atoms. In the second Pd site, Pd(2) is bonded in a distorted see-saw-like geometry to two equivalent Zr(1) and two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_ZrPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.652
_cell_length_b   5.652
_cell_length_c   9.278
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   256.651
_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  0.667  0.333  0.750  1.0
  Zr  Zr1  1  0.333  0.667  0.250  1.0
  Zr  Zr2  1  0.000  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  Pd  Pd4  1  0.500  0.500  0.000  1.0
  Pd  Pd5  1  0.500  0.000  0.500  1.0
  Pd  Pd6  1  0.830  0.661  0.250  1.0
  Pd  Pd7  1  0.170  0.830  0.750  1.0
  Pd  Pd8  1  0.661  0.830  0.750  1.0
  Pd  Pd9  1  0.339  0.170  0.250  1.0
  Pd  Pd10  1  0.830  0.170  0.250  1.0
  Pd  Pd11  1  0.170  0.339  0.750  1.0
  Pd  Pd12  1  0.000  0.500  0.000  1.0
  Pd  Pd13  1  0.000  0.500  0.500  1.0
  Pd  Pd14  1  0.500  0.500  0.500  1.0
  Pd  Pd15  1  0.500  0.000  0.000  1.0
[/CIF]
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The material structure described by Pd3Zr is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form a mixture of corner and face-sharing ZrPd12 cuboctahedra. In the second Zr site, Zr(2) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form a mixture of corner and face-sharing ZrPd12 cuboctahedra. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted square co-planar geometry to two equivalent Zr(1) and two equivalent Zr(2) atoms. In the second Pd site, Pd(2) is bonded in a distorted see-saw-like geometry to two equivalent Zr(1) and two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_ZrPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.652
_cell_length_b   5.652
_cell_length_c   9.278
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   256.651
_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  0.667  0.333  0.750  1.0
  Zr  Zr1  1  0.333  0.667  0.250  1.0
  Zr  Zr2  1  0.000  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  Pd  Pd4  1  0.500  0.500  0.000  1.0
  Pd  Pd5  1  0.500  0.000  0.500  1.0
  Pd  Pd6  1  0.830  0.661  0.250  1.0
  Pd  Pd7  1  0.170  0.830  0.750  1.0
  Pd  Pd8  1  0.661  0.830  0.750  1.0
  Pd  Pd9  1  0.339  0.170  0.250  1.0
  Pd  Pd10  1  0.830  0.170  0.250  1.0
  Pd  Pd11  1  0.170  0.339  0.750  1.0
  Pd  Pd12  1  0.000  0.500  0.000  1.0
  Pd  Pd13  1  0.000  0.500  0.500  1.0
  Pd  Pd14  1  0.500  0.500  0.500  1.0
  Pd  Pd15  1  0.500  0.000  0.000  1.0
[/CIF]
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