data_BaGd2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGd2O4
_chemical_formula_sum   'Ba2 Gd4 O8'
_cell_volume   254.14
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.51  0.51  0.51  1.0
  Gd  Gd2  1  0.77  0.77  0.28  1.0
  Gd  Gd3  1  0.28  0.77  0.77  1.0
  Gd  Gd4  1  0.77  0.28  0.77  1.0
  Gd  Gd5  1  0.28  0.28  0.28  1.0
  O  O6  1  0.97  0.08  0.08  1.0
  O  O7  1  0.97  0.97  0.97  1.0
  O  O8  1  0.08  0.97  0.08  1.0
  O  O9  1  0.49  0.49  0.6  1.0
  O  O10  1  0.08  0.08  0.97  1.0
  O  O11  1  0.49  0.6  0.49  1.0
  O  O12  1  0.6  0.49  0.49  1.0
  O  O13  1  0.6  0.6  0.6  1.0

data_BaGd2O4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   17.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaGd2O4
_chemical_formula_sum   'Ba6 Gd12 O24'
_cell_volume   762.42
_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+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'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  Ba  Ba1  3  0.0  0.0  0.49  1.0
  Gd  Gd2  9  0.17  0.34  0.06  1.0
  Gd  Gd3  3  0.0  0.0  0.72  1.0
  O  O4  9  0.04  0.07  0.48  1.0
  O  O5  9  0.07  0.04  0.95  1.0
  O  O6  3  0.0  0.0  0.03  1.0
  O  O7  3  0.0  0.0  0.4  1.0

Ba Ba Gd Gd Gd Gd O O O O O O O O
Ba Ba Gd Gd Gd Gd O O O O O O O O 0 7 - - - 0 2 - - o 0 3 o - - 0 4 - o - 0 5 o o - 0 5 o - o 0 5 - o o 0 6 - o o 0 8 o - o 0 10 o o - 1 9 o o o 1 12 o o o 1 11 o o o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o + o 1 5 + o o 1 5 o o + 1 5 o o o 1 13 o o o 2 12 o o o 2 11 o o o 2 13 o o o 2 7 o o - 2 8 + o o 2 6 o + o 2 5 + o o 2 5 o + o 3 10 o + o 3 8 o o + 3 7 - o o 3 13 o o o 3 11 o o o 3 9 o o o 3 5 o + o 3 5 o o + 4 13 o o o 4 12 o o o 4 9 o o o 4 10 + o o 4 6 o o + 4 7 o - o 4 5 + o o 4 5 o o + 5 10 o o - 5 10 o o o 5 10 + o - 5 10 o + - 5 11 o - o 5 11 - o o 5 11 o o - 5 11 o o o 5 8 o - o 5 8 o - + 5 8 + - o 5 8 o o o 5 6 - o o 5 6 - o + 5 6 - + o 5 6 o o o 5 9 o - o 5 9 - o o 5 9 o o - 5 9 o o o 5 7 - - o 5 7 - o - 5 7 o - - 5 12 - o o 5 12 o - o 5 12 o o - 5 12 o o o 5 13 - o o 5 13 o - o 5 13 o o - 6 8 + - o 6 10 + o - 8 10 o + - 9 13 o o o 11 13 o o o 12 13 o o o 
BaGd2O4 crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one O(2) and three equivalent O(1) atoms. The Ba(1)-O(2) bond length is 0.46 Å. All Ba(1)-O(1) bond lengths are 0.91 Å. In the second Ba site, Ba(2) is bonded in a trigonal non-coplanar geometry to one Gd(2) and three equivalent O(3) atoms. The Ba(2)-Gd(2) bond length is 4.00 Å. All Ba(2)-O(3) bond lengths are 0.47 Å. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a distorted linear geometry to two equivalent Gd(2), one O(2), and one O(4) atom. Both Gd(1)-Gd(2) bond lengths are 3.56 Å. The Gd(1)-O(2) bond length is 2.18 Å. The Gd(1)-O(4) bond length is 2.01 Å. In the second Gd site, Gd(2) is bonded to one Ba(2) and six equivalent Gd(1) atoms to form corner-sharing GdBaGd6 hexagonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(1) and three equivalent Gd(1) atoms. In the third O site, O(3) is bonded in a single-bond geometry to one Ba(2) and one O(4) atom. The O(3)-O(4) bond length is 1.33 Å. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to three equivalent Gd(1) and three equivalent O(3) atoms.