The structure described by La3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. La(1) is bonded to eight equivalent La(1) and four equivalent Zr(1) atoms to form distorted LaLa8Zr4 cuboctahedra that share corners with four equivalent Zr(1)La12 cuboctahedra, corners with fourteen equivalent La(1)La8Zr4 cuboctahedra, edges with six equivalent Zr(1)La12 cuboctahedra, edges with twelve equivalent La(1)La8Zr4 cuboctahedra, faces with four equivalent Zr(1)La12 cuboctahedra, and faces with sixteen equivalent La(1)La8Zr4 cuboctahedra. Zr(1) is bonded to twelve equivalent La(1) atoms to form ZrLa12 cuboctahedra that share corners with six equivalent Zr(1)La12 cuboctahedra, corners with twelve equivalent La(1)La8Zr4 cuboctahedra, edges with eighteen equivalent La(1)La8Zr4 cuboctahedra, faces with eight equivalent Zr(1)La12 cuboctahedra, and faces with twelve equivalent La(1)La8Zr4 cuboctahedra. is represented by the CIF file [CIF]
data_La3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.204
_cell_length_b   7.204
_cell_length_c   5.877
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   264.121
_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
  La  La0  1  0.172  0.345  0.250  1.0
  La  La1  1  0.655  0.828  0.250  1.0
  La  La2  1  0.172  0.828  0.250  1.0
  La  La3  1  0.828  0.655  0.750  1.0
  La  La4  1  0.345  0.172  0.750  1.0
  La  La5  1  0.828  0.172  0.750  1.0
  Zr  Zr6  1  0.333  0.667  0.750  1.0
  Zr  Zr7  1  0.667  0.333  0.250  1.0
[/CIF]
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The structure described by La3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. La(1) is bonded to eight equivalent La(1) and four equivalent Zr(1) atoms to form distorted LaLa8Zr4 cuboctahedra that share corners with four equivalent Zr(1)La12 cuboctahedra, corners with fourteen equivalent La(1)La8Zr4 cuboctahedra, edges with six equivalent Zr(1)La12 cuboctahedra, edges with twelve equivalent La(1)La8Zr4 cuboctahedra, faces with four equivalent Zr(1)La12 cuboctahedra, and faces with sixteen equivalent La(1)La8Zr4 cuboctahedra. Zr(1) is bonded to twelve equivalent La(1) atoms to form ZrLa12 cuboctahedra that share corners with six equivalent Zr(1)La12 cuboctahedra, corners with twelve equivalent La(1)La8Zr4 cuboctahedra, edges with eighteen equivalent La(1)La8Zr4 cuboctahedra, faces with eight equivalent Zr(1)La12 cuboctahedra, and faces with twelve equivalent La(1)La8Zr4 cuboctahedra. is represented by the CIF file [CIF]
data_La3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.204
_cell_length_b   7.204
_cell_length_c   5.877
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   264.121
_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
  La  La0  1  0.172  0.345  0.250  1.0
  La  La1  1  0.655  0.828  0.250  1.0
  La  La2  1  0.172  0.828  0.250  1.0
  La  La3  1  0.828  0.655  0.750  1.0
  La  La4  1  0.345  0.172  0.750  1.0
  La  La5  1  0.828  0.172  0.750  1.0
  Zr  Zr6  1  0.333  0.667  0.750  1.0
  Zr  Zr7  1  0.667  0.333  0.250  1.0
[/CIF]
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