The material structure described by Zr3Ta is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to eight equivalent Zr(1) and four equivalent Ta(1) atoms to form ZrZr8Ta4 cuboctahedra that share corners with four equivalent Ta(1)Zr12 cuboctahedra, corners with fourteen equivalent Zr(1)Zr8Ta4 cuboctahedra, edges with six equivalent Ta(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Zr8Ta4 cuboctahedra, faces with four equivalent Ta(1)Zr12 cuboctahedra, and faces with sixteen equivalent Zr(1)Zr8Ta4 cuboctahedra. Ta(1) is bonded to twelve equivalent Zr(1) atoms to form TaZr12 cuboctahedra that share corners with six equivalent Ta(1)Zr12 cuboctahedra, corners with twelve equivalent Zr(1)Zr8Ta4 cuboctahedra, edges with eighteen equivalent Zr(1)Zr8Ta4 cuboctahedra, faces with eight equivalent Ta(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Zr8Ta4 cuboctahedra. is represented by the CIF card [CIF]
data_Zr3Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.306
_cell_length_b   6.306
_cell_length_c   5.151
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   177.395
_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  0.171  0.342  0.250  1.0
  Zr  Zr1  1  0.658  0.829  0.250  1.0
  Zr  Zr2  1  0.171  0.829  0.250  1.0
  Zr  Zr3  1  0.829  0.658  0.750  1.0
  Zr  Zr4  1  0.342  0.171  0.750  1.0
  Zr  Zr5  1  0.829  0.171  0.750  1.0
  Ta  Ta6  1  0.333  0.667  0.750  1.0
  Ta  Ta7  1  0.667  0.333  0.250  1.0
[/CIF]
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The material structure described by Zr3Ta is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to eight equivalent Zr(1) and four equivalent Ta(1) atoms to form ZrZr8Ta4 cuboctahedra that share corners with four equivalent Ta(1)Zr12 cuboctahedra, corners with fourteen equivalent Zr(1)Zr8Ta4 cuboctahedra, edges with six equivalent Ta(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Zr8Ta4 cuboctahedra, faces with four equivalent Ta(1)Zr12 cuboctahedra, and faces with sixteen equivalent Zr(1)Zr8Ta4 cuboctahedra. Ta(1) is bonded to twelve equivalent Zr(1) atoms to form TaZr12 cuboctahedra that share corners with six equivalent Ta(1)Zr12 cuboctahedra, corners with twelve equivalent Zr(1)Zr8Ta4 cuboctahedra, edges with eighteen equivalent Zr(1)Zr8Ta4 cuboctahedra, faces with eight equivalent Ta(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Zr8Ta4 cuboctahedra. is represented by the CIF card [CIF]
data_Zr3Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.306
_cell_length_b   6.306
_cell_length_c   5.151
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   177.395
_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  0.171  0.342  0.250  1.0
  Zr  Zr1  1  0.658  0.829  0.250  1.0
  Zr  Zr2  1  0.171  0.829  0.250  1.0
  Zr  Zr3  1  0.829  0.658  0.750  1.0
  Zr  Zr4  1  0.342  0.171  0.750  1.0
  Zr  Zr5  1  0.829  0.171  0.750  1.0
  Ta  Ta6  1  0.333  0.667  0.750  1.0
  Ta  Ta7  1  0.667  0.333  0.250  1.0
[/CIF]
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