data_Zr10Al6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.28
_cell_length_b   8.28
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10Al6O
_chemical_formula_sum   'Zr10 Al6 O1'
_cell_volume   331.93
_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  0.82  0.5  0.2  1.0
  Zr  Zr1  1  0.96  0.67  0.2  1.0
  Zr  Zr2  1  0.35  0.0  0.2  1.0
  Zr  Zr3  1  0.04  0.67  0.39  1.0
  Zr  Zr4  1  0.18  0.5  0.39  1.0
  Zr  Zr5  1  0.93  0.0  0.39  1.0
  Zr  Zr6  1  0.0  0.78  0.0  1.0
  Zr  Zr7  1  0.14  0.39  0.0  1.0
  Zr  Zr8  1  0.14  0.39  0.79  1.0
  Zr  Zr9  1  0.0  0.78  0.79  1.0
  Al  Al10  1  0.35  0.86  0.17  1.0
  Al  Al11  1  0.49  0.31  0.17  1.0
  Al  Al12  1  0.3  0.0  0.17  1.0
  Al  Al13  1  0.51  0.31  0.42  1.0
  Al  Al14  1  0.65  0.86  0.42  1.0
  Al  Al15  1  0.98  0.0  0.42  1.0
  O  O16  1  0.0  0.0  0.0  1.0

data_Zr10Al6O
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.59
_cell_length_b   8.28
_cell_length_c   8.28
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10Al6O
_chemical_formula_sum   'Zr10 Al6 O1'
_cell_volume   331.93
_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  0.0  -0.0  0.78  1.0
  Zr  Zr1  1  0.0  0.14  0.39  1.0
  Zr  Zr2  1  0.2  0.35  0.0  1.0
  Zr  Zr3  1  0.2  0.82  0.5  1.0
  Zr  Zr4  1  0.2  0.96  0.67  1.0
  Zr  Zr5  1  0.39  0.04  0.67  1.0
  Zr  Zr6  1  0.39  0.18  0.5  1.0
  Zr  Zr7  1  0.39  0.93  0.0  1.0
  Zr  Zr8  1  0.79  -0.0  0.78  1.0
  Zr  Zr9  1  0.79  0.14  0.39  1.0
  Al  Al10  1  0.17  0.3  0.0  1.0
  Al  Al11  1  0.17  0.35  0.86  1.0
  Al  Al12  1  0.17  0.49  0.31  1.0
  Al  Al13  1  0.42  0.51  0.31  1.0
  Al  Al14  1  0.42  0.65  0.86  1.0
  Al  Al15  1  0.42  0.98  0.0  1.0
  O  O16  1  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Al Al Al Al Al Al O
Zr10Al6O crystallizes in the triclinic P1 space group. There are ten inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Zr(2) and one Al(2) atom. The Zr(1)-Zr(2) bond length is 1.29 Å. The Zr(1)-Al(2) bond length is 2.39 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(4), and one Zr(7) atom. The Zr(2)-Zr(4) bond length is 1.19 Å. The Zr(2)-Zr(7) bond length is 1.40 Å. In the third Zr site, Zr(3) is bonded in a distorted single-bond geometry to one Al(1), one Al(2), and one Al(3) atom. The Zr(3)-Al(1) bond length is 1.17 Å. The Zr(3)-Al(2) bond length is 2.27 Å. The Zr(3)-Al(3) bond length is 0.48 Å. In the fourth Zr site, Zr(4) is bonded in a distorted single-bond geometry to one Zr(10), one Zr(2), and one Zr(5) atom. The Zr(4)-Zr(10) bond length is 2.54 Å. The Zr(4)-Zr(5) bond length is 2.21 Å. In the fifth Zr site, Zr(5) is bonded in a 5-coordinate geometry to one Zr(4), one Zr(8), one Zr(9), one Al(1), and one Al(5) atom. The Zr(5)-Zr(8) bond length is 2.31 Å. The Zr(5)-Zr(9) bond length is 2.42 Å. The Zr(5)-Al(1) bond length is 2.82 Å. The Zr(5)-Al(5) bond length is 3.54 Å. In the sixth Zr site, Zr(6) is bonded in a distorted single-bond geometry to one Al(5) and one Al(6) atom. The Zr(6)-Al(5) bond length is 2.00 Å. The Zr(6)-Al(6) bond length is 0.48 Å. In the seventh Zr site, Zr(7) is bonded in a 1-coordinate geometry to one Zr(10), one Zr(2), and one O(1) atom. The Zr(7)-Zr(10) bond length is 1.15 Å. The Zr(7)-O(1) bond length is 1.81 Å. In the eighth Zr site, Zr(8) is bonded in a 2-coordinate geometry to one Zr(5), one Zr(9), one Al(2), and one O(1) atom. The Zr(8)-Zr(9) bond length is 1.15 Å. The Zr(8)-Al(2) bond length is 3.40 Å. The Zr(8)-O(1) bond length is 2.84 Å. In the ninth Zr site, Zr(9) is bonded in a distorted single-bond geometry to one Zr(5) and one Zr(8) atom. In the tenth Zr site, Zr(10) is bonded in a 4-coordinate geometry to one Zr(4), one Zr(7), one Al(6), and one O(1) atom. The Zr(10)-Al(6) bond length is 2.83 Å. The Zr(10)-O(1) bond length is 2.14 Å. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to one Zr(3) and one Zr(5) atom. In the second Al site, Al(2) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(3), one Zr(8), one Al(3), and one Al(4) atom. The Al(2)-Al(3) bond length is 2.27 Å. The Al(2)-Al(4) bond length is 1.38 Å. In the third Al site, Al(3) is bonded in a single-bond geometry to one Zr(3) and one Al(2) atom. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to one Al(2) atom. In the fifth Al site, Al(5) is bonded in a single-bond geometry to one Zr(5) and one Zr(6) atom. In the sixth Al site, Al(6) is bonded in a single-bond geometry to one Zr(10) and one Zr(6) atom. O(1) is bonded in a 1-coordinate geometry to one Zr(10), one Zr(7), and one Zr(8) atom.