data_Lu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98
_cell_length_b   8.98
_cell_length_c   8.98
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2O3
_chemical_formula_sum   'Lu16 O24'
_cell_volume   556.73
_cell_formula_units_Z   8
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  Lu24  1  0.0  0.59  0.84  1.0
  Lu  Lu25  1  0.35  0.0  0.77  1.0
  Lu  Lu26  1  0.77  0.35  0.0  1.0
  Lu  Lu27  1  0.84  0.0  0.59  1.0
  Lu  Lu28  1  0.59  0.84  0.0  1.0
  Lu  Lu29  1  0.0  0.77  0.35  1.0
  Lu  Lu30  1  0.18  0.59  0.35  1.0
  Lu  Lu31  1  0.84  0.18  0.41  1.0
  Lu  Lu32  1  0.41  0.84  0.18  1.0
  Lu  Lu33  1  0.35  0.18  0.59  1.0
  Lu  Lu34  1  0.59  0.35  0.18  1.0
  Lu  Lu35  1  0.18  0.41  0.84  1.0
  Lu  Lu36  1  0.41  0.59  0.59  1.0
  Lu  Lu37  1  0.59  0.59  0.41  1.0
  Lu  Lu38  1  0.59  0.41  0.59  1.0
  Lu  Lu39  1  0.59  0.59  0.59  1.0
  O  O0  1  0.58  0.76  0.31  1.0
  O  O1  1  0.6  0.76  0.06  1.0
  O  O2  1  0.58  0.24  0.87  1.0
  O  O3  1  0.24  0.13  0.6  1.0
  O  O4  1  0.13  0.6  0.24  1.0
  O  O5  1  0.31  0.58  0.76  1.0
  O  O6  1  0.76  0.06  0.6  1.0
  O  O7  1  0.87  0.58  0.24  1.0
  O  O8  1  0.76  0.31  0.58  1.0
  O  O9  1  0.06  0.6  0.76  1.0
  O  O10  1  0.24  0.87  0.58  1.0
  O  O11  1  0.6  0.24  0.13  1.0
  O  O12  1  0.6  0.42  0.87  1.0
  O  O13  1  0.58  0.42  0.13  1.0
  O  O14  1  0.6  0.94  0.31  1.0
  O  O15  1  0.94  0.06  0.58  1.0
  O  O16  1  0.58  0.94  0.06  1.0
  O  O17  1  0.94  0.31  0.6  1.0
  O  O18  1  0.13  0.58  0.42  1.0
  O  O19  1  0.42  0.87  0.6  1.0
  O  O20  1  0.31  0.6  0.94  1.0
  O  O21  1  0.42  0.13  0.58  1.0
  O  O22  1  0.87  0.6  0.42  1.0
  O  O23  1  0.06  0.58  0.94  1.0

data_Lu2O3
_symmetry_space_group_name_H-M   R3
_cell_length_a   14.66
_cell_length_b   14.66
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Lu2O3
_chemical_formula_sum   'Lu48 O72'
_cell_volume   1670.2
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
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  9  0.03  0.22  0.81  1.0
  Lu  Lu1  9  0.03  0.4  0.81  1.0
  Lu  Lu2  9  0.06  0.94  0.53  1.0
  Lu  Lu3  9  0.07  0.71  0.71  1.0
  Lu  Lu4  9  0.14  0.69  0.04  1.0
  Lu  Lu5  3  0.0  0.0  0.59  1.0
  O  O6  9  0.01  0.65  0.23  1.0
  O  O7  9  0.03  0.34  0.28  1.0
  O  O8  9  0.03  0.24  0.55  1.0
  O  O9  9  0.05  0.8  0.38  1.0
  O  O10  9  0.06  0.47  0.53  1.0
  O  O11  9  0.12  0.7  0.3  1.0
  O  O12  9  0.13  0.42  0.47  1.0
  O  O13  9  0.14  0.75  0.99  1.0

Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu O O O O O O O O O O O O O O O O O O O O O O O O
Lu2O3 crystallizes in the trigonal R3 space group. There are six inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a bent 120 degrees geometry to one O(1), one O(2), and one O(8) atom. The Lu(1)-O(1) bond length is 2.35 Å. The Lu(1)-O(2) bond length is 0.99 Å. The Lu(1)-O(8) bond length is 0.96 Å. In the second Lu site, Lu(2) is bonded in a 1-coordinate geometry to one O(5) and two equivalent O(3) atoms. The Lu(2)-O(5) bond length is 2.06 Å. There is one shorter (1.44 Å) and one longer (2.08 Å) Lu(2)-O(3) bond length. In the third Lu site, Lu(3) is bonded in a bent 120 degrees geometry to one O(4), one O(5), and one O(6) atom. The Lu(3)-O(4) bond length is 0.96 Å. The Lu(3)-O(5) bond length is 2.35 Å. The Lu(3)-O(6) bond length is 0.99 Å. In the fourth Lu site, Lu(4) is bonded in a 1-coordinate geometry to one O(1) and two equivalent O(7) atoms. The Lu(4)-O(1) bond length is 2.06 Å. There is one shorter (1.44 Å) and one longer (2.08 Å) Lu(4)-O(7) bond length. In the fifth Lu site, Lu(5) is bonded in a 4-coordinate geometry to one Lu(6), one O(1), one O(5), and one O(6) atom. The Lu(5)-Lu(6) bond length is 1.64 Å. The Lu(5)-O(1) bond length is 1.99 Å. The Lu(5)-O(5) bond length is 2.45 Å. The Lu(5)-O(6) bond length is 2.42 Å. In the sixth Lu site, Lu(6) is bonded in a trigonal non-coplanar geometry to three equivalent Lu(5) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Lu(1), one Lu(4), one Lu(5), and one O(7) atom. The O(1)-O(7) bond length is 1.58 Å. In the second O site, O(2) is bonded in a single-bond geometry to one Lu(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Lu(2) and one O(5) atom. The O(3)-O(5) bond length is 1.58 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Lu(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Lu(2), one Lu(3), one Lu(5), and one O(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Lu(3) and one Lu(5) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to two equivalent Lu(4) and one O(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Lu(1) atom.