data_Gd3Sb5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.34
_cell_length_b   9.34
_cell_length_c   9.34
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd3Sb5O12
_chemical_formula_sum   'Gd6 Sb10 O24'
_cell_volume   627.24
_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
  Gd  Gd0  1  0.0  0.7  0.39  1.0
  Gd  Gd1  1  0.7  0.0  0.39  1.0
  Gd  Gd2  1  0.0  0.39  0.7  1.0
  Gd  Gd3  1  0.39  0.0  0.7  1.0
  Gd  Gd4  1  0.7  0.39  0.0  1.0
  Gd  Gd5  1  0.39  0.7  0.0  1.0
  Sb  Sb30  1  0.4  0.6  0.6  1.0
  Sb  Sb31  1  0.0  0.0  0.98  1.0
  Sb  Sb32  1  0.6  0.4  0.6  1.0
  Sb  Sb33  1  0.0  0.0  0.8  1.0
  Sb  Sb34  1  0.0  0.98  0.0  1.0
  Sb  Sb35  1  0.98  0.0  0.0  1.0
  Sb  Sb36  1  0.6  0.6  0.4  1.0
  Sb  Sb37  1  0.79  0.79  0.79  1.0
  Sb  Sb38  1  0.0  0.8  0.0  1.0
  Sb  Sb39  1  0.8  0.0  0.0  1.0
  O  O6  1  0.9  0.1  0.22  1.0
  O  O7  1  0.1  0.9  0.22  1.0
  O  O8  1  0.51  0.49  0.13  1.0
  O  O9  1  0.49  0.51  0.13  1.0
  O  O10  1  0.26  0.9  0.9  1.0
  O  O11  1  0.9  0.26  0.9  1.0
  O  O12  1  0.1  0.1  0.57  1.0
  O  O13  1  0.49  0.49  0.65  1.0
  O  O14  1  0.9  0.22  0.1  1.0
  O  O15  1  0.22  0.9  0.1  1.0
  O  O16  1  0.49  0.65  0.49  1.0
  O  O17  1  0.65  0.49  0.49  1.0
  O  O18  1  0.1  0.22  0.9  1.0
  O  O19  1  0.22  0.1  0.9  1.0
  O  O20  1  0.17  0.3  0.3  1.0
  O  O21  1  0.3  0.17  0.3  1.0
  O  O22  1  0.51  0.13  0.49  1.0
  O  O23  1  0.13  0.51  0.49  1.0
  O  O24  1  0.1  0.57  0.1  1.0
  O  O25  1  0.57  0.1  0.1  1.0
  O  O26  1  0.9  0.9  0.26  1.0
  O  O27  1  0.3  0.3  0.17  1.0
  O  O28  1  0.49  0.13  0.51  1.0
  O  O29  1  0.13  0.49  0.51  1.0

data_Gd3Sb5O12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.25
_cell_length_b   15.25
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Gd3Sb5O12
_chemical_formula_sum   'Gd18 Sb30 O72'
_cell_volume   1881.71
_cell_formula_units_Z   6
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+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
  Gd  Gd0  18  0.0  0.3  0.7  1.0
  Sb  Sb1  9  0.01  0.01  0.99  1.0
  Sb  Sb2  9  0.07  0.13  0.93  1.0
  Sb  Sb3  9  0.07  0.93  0.53  1.0
  Sb  Sb4  3  0.0  0.0  0.79  1.0
  O  O5  18  0.02  0.17  0.07  1.0
  O  O6  18  0.09  0.53  0.04  1.0
  O  O7  9  0.04  0.08  0.25  1.0
  O  O8  9  0.11  0.05  0.54  1.0
  O  O9  9  0.18  0.35  0.92  1.0
  O  O10  9  0.21  0.43  0.69  1.0

Gd Gd Gd Gd Gd Gd Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O
Gd3Sb5O12 crystallizes in the trigonal R3m space group. Gd(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. The Gd(1)-O(1) bond length is 3.01 Å. The Gd(1)-O(2) bond length is 2.68 Å. The Gd(1)-O(3) bond length is 2.84 Å. There is one shorter (3.18 Å) and one longer (3.19 Å) Gd(1)-O(4) bond length. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted water-like geometry to one O(6), two equivalent O(2), and two equivalent O(5) atoms. The Sb(1)-O(6) bond length is 2.69 Å. Both Sb(1)-O(2) bond lengths are 2.08 Å. Both Sb(1)-O(5) bond lengths are 1.63 Å. In the second Sb site, Sb(2) is bonded in a 2-coordinate geometry to one Sb(4), two equivalent Sb(2), and one O(6) atom. The Sb(2)-Sb(4) bond length is 1.89 Å. Both Sb(2)-Sb(2) bond lengths are 0.26 Å. The Sb(2)-O(6) bond length is 2.61 Å. In the third Sb site, Sb(3) is bonded in a 2-coordinate geometry to one Sb(4) and two equivalent O(1) atoms. The Sb(3)-Sb(4) bond length is 2.19 Å. Both Sb(3)-O(1) bond lengths are 1.68 Å. In the fourth Sb site, Sb(4) is bonded in a 9-coordinate geometry to three equivalent Sb(2), three equivalent Sb(3), and three equivalent O(5) atoms. All Sb(4)-O(5) bond lengths are 2.72 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Gd(1), one Sb(3), and one O(3) atom. The O(1)-O(3) bond length is 1.98 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Gd(1), one Sb(1), and one O(2) atom. The O(2)-O(2) bond length is 0.28 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Gd(1) and two equivalent O(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Gd(1) atoms. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Sb(4) and two equivalent Sb(1) atoms. In the sixth O site, O(6) is bonded in a distorted square co-planar geometry to one Sb(1), one Sb(2), and two equivalent O(6) atoms. Both O(6)-O(6) bond lengths are 1.87 Å.