data_Lu3AlO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3AlO6
_chemical_formula_sum   'Lu6 Al2 O12'
_cell_volume   248.26
_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
  Lu  Lu0  1  0.67  0.15  0.51  1.0
  Lu  Lu1  1  0.67  0.85  0.15  1.0
  Lu  Lu2  1  0.33  0.9  0.26  1.0
  Lu  Lu3  1  0.33  0.1  0.89  1.0
  Lu  Lu4  1  0.99  0.85  0.15  1.0
  Lu  Lu5  1  0.99  0.15  0.51  1.0
  Al  Al6  1  0.33  0.68  0.07  1.0
  Al  Al7  1  0.33  0.32  0.7  1.0
  O  O8  1  0.94  0.19  0.06  1.0
  O  O9  1  0.94  0.81  0.7  1.0
  O  O10  1  0.98  0.44  0.96  1.0
  O  O11  1  0.98  0.56  0.6  1.0
  O  O12  1  0.33  0.04  0.78  1.0
  O  O13  1  0.33  0.89  0.58  1.0
  O  O14  1  0.33  0.11  0.94  1.0
  O  O15  1  0.33  0.96  0.42  1.0
  O  O16  1  0.68  0.44  0.96  1.0
  O  O17  1  0.68  0.56  0.6  1.0
  O  O18  1  0.72  0.19  0.06  1.0
  O  O19  1  0.72  0.81  0.7  1.0

data_Lu3AlO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.28
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   102.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3AlO6
_chemical_formula_sum   'Lu6 Al2 O12'
_cell_volume   248.26
_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
  Lu  Lu0  1  0.15  0.67  0.85  1.0
  Lu  Lu1  1  0.15  0.99  0.85  1.0
  Lu  Lu2  1  0.26  0.33  0.9  1.0
  Lu  Lu3  1  0.51  0.67  0.15  1.0
  Lu  Lu4  1  0.51  0.99  0.15  1.0
  Lu  Lu5  1  0.89  0.33  0.1  1.0
  Al  Al6  1  0.07  0.33  0.68  1.0
  Al  Al7  1  0.7  0.33  0.32  1.0
  O  O8  1  0.06  0.72  0.19  1.0
  O  O9  1  0.06  0.94  0.19  1.0
  O  O10  1  0.42  0.33  0.96  1.0
  O  O11  1  0.58  0.33  0.89  1.0
  O  O12  1  0.6  0.68  0.56  1.0
  O  O13  1  0.6  0.98  0.56  1.0
  O  O14  1  0.7  0.72  0.81  1.0
  O  O15  1  0.7  0.94  0.81  1.0
  O  O16  1  0.78  0.33  0.04  1.0
  O  O17  1  0.94  0.33  0.11  1.0
  O  O18  1  0.96  0.68  0.44  1.0
  O  O19  1  0.96  0.98  0.44  1.0

Lu Lu Lu Lu Lu Lu Al Al O O O O O O O O O O O O
Lu3AlO6 crystallizes in the triclinic P1 space group. There are six inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 1-coordinate geometry to one O(10), one O(12), one O(4), and two equivalent O(11) atoms. The Lu(1)-O(10) bond length is 2.88 Å. The Lu(1)-O(12) bond length is 2.66 Å. The Lu(1)-O(4) bond length is 3.20 Å. There is one shorter (2.39 Å) and one longer (2.95 Å) Lu(1)-O(11) bond length. In the second Lu site, Lu(2) is bonded in a 2-coordinate geometry to one O(1), one O(10), one O(11), one O(9), and two equivalent O(12) atoms. The Lu(2)-O(1) bond length is 2.68 Å. The Lu(2)-O(10) bond length is 3.12 Å. The Lu(2)-O(11) bond length is 2.34 Å. The Lu(2)-O(9) bond length is 3.03 Å. There is one shorter (2.40 Å) and one longer (2.97 Å) Lu(2)-O(12) bond length. In the third Lu site, Lu(3) is bonded in a single-bond geometry to one Al(1) and one O(8) atom. The Lu(3)-Al(1) bond length is 1.79 Å. The Lu(3)-O(8) bond length is 0.96 Å. In the fourth Lu site, Lu(4) is bonded in a distorted bent 150 degrees geometry to one Al(2), one O(5), and one O(7) atom. The Lu(4)-Al(2) bond length is 1.79 Å. The Lu(4)-O(5) bond length is 0.73 Å. The Lu(4)-O(7) bond length is 0.25 Å. In the fifth Lu site, Lu(5) is bonded in a 2-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. The Lu(5)-O(1) bond length is 2.50 Å. The Lu(5)-O(3) bond length is 3.01 Å. The Lu(5)-O(4) bond length is 3.11 Å. There is one shorter (2.39 Å) and one longer (2.95 Å) Lu(5)-O(2) bond length. In the sixth Lu site, Lu(6) is bonded in a 2-coordinate geometry to one Al(2), one O(12), one O(2), one O(4), and two equivalent O(1) atoms. The Lu(6)-Al(2) bond length is 2.60 Å. The Lu(6)-O(12) bond length is 2.83 Å. The Lu(6)-O(2) bond length is 2.51 Å. The Lu(6)-O(4) bond length is 2.91 Å. There is one shorter (2.40 Å) and one longer (2.97 Å) Lu(6)-O(1) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Lu(3) atom. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to one Lu(4), one Lu(6), one O(10), one O(5), and one O(7) atom. The Al(2)-O(10) bond length is 2.69 Å. The Al(2)-O(5) bond length is 1.95 Å. The Al(2)-O(7) bond length is 1.88 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Lu(2), one Lu(5), two equivalent Lu(6), one O(11), and one O(3) atom. The O(1)-O(11) bond length is 1.48 Å. The O(1)-O(3) bond length is 1.78 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Lu(6), two equivalent Lu(5), one O(12), and one O(4) atom. The O(2)-O(12) bond length is 1.48 Å. The O(2)-O(4) bond length is 1.91 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Lu(5), one O(1), and one O(4) atom. The O(3)-O(4) bond length is 2.09 Å. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Lu(1), one Lu(5), one Lu(6), one O(10), one O(2), and one O(3) atom. The O(4)-O(10) bond length is 2.09 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one Lu(4), one Al(2), and one O(6) atom. The O(5)-O(6) bond length is 1.53 Å. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one O(5) and one O(8) atom. The O(6)-O(8) bond length is 0.96 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one Lu(4) and one Al(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Lu(3) and one O(6) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Lu(2), one O(10), and one O(11) atom. The O(9)-O(10) bond length is 2.09 Å. The O(9)-O(11) bond length is 1.91 Å. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Lu(1), one Lu(2), one Al(2), one O(12), one O(4), and one O(9) atom. The O(10)-O(12) bond length is 1.78 Å. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Lu(2), two equivalent Lu(1), one O(1), and one O(9) atom. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Lu(1), one Lu(6), two equivalent Lu(2), one O(10), and one O(2) atom.