The material structure described by Ni3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to twelve equivalent Ni(1) atoms to form ZrNi12 cuboctahedra that share corners with six equivalent Zr(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Zr4Ni8 cuboctahedra, edges with eighteen equivalent Ni(1)Zr4Ni8 cuboctahedra, faces with eight equivalent Zr(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Zr4Ni8 cuboctahedra. Ni(1) is bonded to four equivalent Zr(1) and eight equivalent Ni(1) atoms to form distorted NiZr4Ni8 cuboctahedra that share corners with four equivalent Zr(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Zr4Ni8 cuboctahedra, edges with six equivalent Zr(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Zr4Ni8 cuboctahedra, faces with four equivalent Zr(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Zr4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.265
_cell_length_b   5.265
_cell_length_c   4.269
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   102.468
_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
  Zr  Zr0  1  0.667  0.333  0.750  1.0
  Zr  Zr1  1  0.333  0.667  0.250  1.0
  Ni  Ni2  1  0.156  0.312  0.750  1.0
  Ni  Ni3  1  0.844  0.156  0.250  1.0
  Ni  Ni4  1  0.844  0.688  0.250  1.0
  Ni  Ni5  1  0.156  0.844  0.750  1.0
  Ni  Ni6  1  0.688  0.844  0.750  1.0
  Ni  Ni7  1  0.312  0.156  0.250  1.0
[/CIF]
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The material structure described by Ni3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to twelve equivalent Ni(1) atoms to form ZrNi12 cuboctahedra that share corners with six equivalent Zr(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Zr4Ni8 cuboctahedra, edges with eighteen equivalent Ni(1)Zr4Ni8 cuboctahedra, faces with eight equivalent Zr(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Zr4Ni8 cuboctahedra. Ni(1) is bonded to four equivalent Zr(1) and eight equivalent Ni(1) atoms to form distorted NiZr4Ni8 cuboctahedra that share corners with four equivalent Zr(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Zr4Ni8 cuboctahedra, edges with six equivalent Zr(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Zr4Ni8 cuboctahedra, faces with four equivalent Zr(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Zr4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.265
_cell_length_b   5.265
_cell_length_c   4.269
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   102.468
_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
  Zr  Zr0  1  0.667  0.333  0.750  1.0
  Zr  Zr1  1  0.333  0.667  0.250  1.0
  Ni  Ni2  1  0.156  0.312  0.750  1.0
  Ni  Ni3  1  0.844  0.156  0.250  1.0
  Ni  Ni4  1  0.844  0.688  0.250  1.0
  Ni  Ni5  1  0.156  0.844  0.750  1.0
  Ni  Ni6  1  0.688  0.844  0.750  1.0
  Ni  Ni7  1  0.312  0.156  0.250  1.0
[/CIF]
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