The material structure described by Zr4Al3 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), and six equivalent Al(1) atoms. In the second Zr site, Zr(2) is bonded in a 15-coordinate geometry to three equivalent Zr(2), six equivalent Zr(1), and six equivalent Al(1) atoms. Al(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Al(1) atoms to form a mixture of corner, face, and edge-sharing AlZr8Al4 cuboctahedra. is represented by the CIF card [CIF]
data_Zr4Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.438
_cell_length_b   5.438
_cell_length_c   5.398
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.255
_cell_formula_units_Z   1
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  0.333  0.667  0.260  1.0
  Zr  Zr1  1  0.333  0.667  0.740  1.0
  Zr  Zr2  1  0.667  0.333  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.500  1.0
  Al  Al4  1  0.333  0.167  0.000  1.0
  Al  Al5  1  0.833  0.667  0.000  1.0
  Al  Al6  1  0.833  0.167  0.000  1.0
[/CIF]
.
The material structure described by Zr4Al3 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), and six equivalent Al(1) atoms. In the second Zr site, Zr(2) is bonded in a 15-coordinate geometry to three equivalent Zr(2), six equivalent Zr(1), and six equivalent Al(1) atoms. Al(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Al(1) atoms to form a mixture of corner, face, and edge-sharing AlZr8Al4 cuboctahedra. is represented by the CIF card [CIF]
data_Zr4Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.438
_cell_length_b   5.438
_cell_length_c   5.398
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.255
_cell_formula_units_Z   1
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  0.333  0.667  0.260  1.0
  Zr  Zr1  1  0.333  0.667  0.740  1.0
  Zr  Zr2  1  0.667  0.333  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.500  1.0
  Al  Al4  1  0.333  0.167  0.000  1.0
  Al  Al5  1  0.833  0.667  0.000  1.0
  Al  Al6  1  0.833  0.167  0.000  1.0
[/CIF]
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