data_CaGd4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   9.21
_cell_length_c   11.64
_cell_angle_alpha   72.5
_cell_angle_beta   80.99
_cell_angle_gamma   89.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGd4O7
_chemical_formula_sum   'Ca4 Gd16 O28'
_cell_volume   727.47
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.42  0.12  0.75  1.0
  Ca  Ca1  1  0.22  0.75  0.78  1.0
  Ca  Ca2  1  0.83  0.96  0.17  1.0
  Ca  Ca3  1  0.62  0.58  0.2  1.0
  Gd  Gd4  1  0.21  0.85  0.78  1.0
  Gd  Gd5  1  0.62  0.86  0.76  1.0
  Gd  Gd6  1  0.8  0.45  0.63  1.0
  Gd  Gd7  1  0.43  0.48  0.62  1.0
  Gd  Gd8  1  0.81  0.15  0.7  1.0
  Gd  Gd9  1  0.23  0.51  0.11  1.0
  Gd  Gd10  1  0.61  0.51  0.09  1.0
  Gd  Gd11  1  0.63  0.73  0.79  1.0
  Gd  Gd12  1  0.42  0.97  0.16  1.0
  Gd  Gd13  1  0.44  0.2  0.86  1.0
  Gd  Gd14  1  0.82  0.19  0.84  1.0
  Gd  Gd15  1  0.23  0.56  0.25  1.0
  Gd  Gd16  1  0.25  0.25  0.31  1.0
  Gd  Gd17  1  0.62  0.23  0.33  1.0
  Gd  Gd18  1  0.84  0.86  0.17  1.0
  Gd  Gd19  1  0.43  0.84  0.18  1.0
  O  O20  1  0.42  0.58  0.01  1.0
  O  O21  1  0.81  0.56  0.07  1.0
  O  O22  1  0.25  0.98  0.37  1.0
  O  O23  1  0.58  0.96  0.39  1.0
  O  O24  1  0.24  0.24  0.25  1.0
  O  O25  1  0.6  0.23  0.26  1.0
  O  O26  1  0.82  0.22  0.52  1.0
  O  O27  1  0.4  0.21  0.49  1.0
  O  O28  1  0.38  0.59  0.42  1.0
  O  O29  1  0.86  0.61  0.39  1.0
  O  O30  1  0.17  0.2  0.37  1.0
  O  O31  1  0.67  0.27  0.41  1.0
  O  O32  1  0.83  0.81  0.45  1.0
  O  O33  1  0.41  0.85  0.48  1.0
  O  O34  1  0.64  0.86  0.47  1.0
  O  O35  1  0.22  0.89  0.5  1.0
  O  O36  1  0.88  0.51  0.58  1.0
  O  O37  1  0.37  0.43  0.54  1.0
  O  O38  1  0.19  0.09  0.56  1.0
  O  O39  1  0.67  0.11  0.53  1.0
  O  O40  1  0.64  0.5  0.46  1.0
  O  O41  1  0.23  0.48  0.43  1.0
  O  O42  1  0.81  0.47  0.7  1.0
  O  O43  1  0.45  0.47  0.69  1.0
  O  O44  1  0.8  0.72  0.57  1.0
  O  O45  1  0.47  0.74  0.56  1.0
  O  O46  1  0.63  0.12  0.94  1.0
  O  O47  1  0.24  0.14  0.88  1.0

data_CaGd4O7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.22
_cell_length_b   9.21
_cell_length_c   11.64
_cell_angle_alpha   72.5
_cell_angle_beta   80.99
_cell_angle_gamma   89.95
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaGd4O7
_chemical_formula_sum   'Ca4 Gd16 O28'
_cell_volume   727.47
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ca  Ca0  2  0.2  0.4  0.3  1.0
  Ca  Ca1  2  0.4  0.77  0.28  1.0
  Gd  Gd2  2  0.19  0.5  0.3  1.0
  Gd  Gd3  2  0.21  0.16  0.64  1.0
  Gd  Gd4  2  0.21  0.2  0.77  1.0
  Gd  Gd5  2  0.23  0.9  0.84  1.0
  Gd  Gd6  2  0.4  0.62  0.68  1.0
  Gd  Gd7  2  0.4  0.49  0.71  1.0
  Gd  Gd8  2  0.41  0.12  0.15  1.0
  Gd  Gd9  2  0.41  0.84  0.39  1.0
  O  O10  2  0.14  0.84  0.89  1.0
  O  O11  2  0.17  0.74  0.09  1.0
  O  O12  2  0.2  0.54  0.02  1.0
  O  O13  2  0.2  0.13  0.95  1.0
  O  O14  2  0.21  0.89  0.78  1.0
  O  O15  2  0.22  0.79  0.4  1.0
  O  O16  2  0.23  0.63  0.9  1.0
  O  O17  2  0.35  0.08  0.07  1.0
  O  O18  2  0.35  0.24  0.94  1.0
  O  O19  2  0.38  0.86  0.01  1.0
  O  O20  2  0.38  0.49  0.01  1.0
  O  O21  2  0.39  0.23  0.53  1.0
  O  O22  2  0.42  0.12  0.21  1.0
  O  O23  2  0.44  0.39  0.08  1.0

Ca Ca Ca Ca Gd Gd Gd Gd Gd Gd Gd Gd Gd Gd Gd Gd Gd Gd Gd Gd O O O O O O O O O O O O O O O O O O O O O O O O O O O O
CaGd4O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one Gd(7), one O(10), one O(2), one O(8), and one O(9) atom. The Ca(1)-Gd(7) bond length is 1.65 Å. The Ca(1)-O(10) bond length is 3.07 Å. The Ca(1)-O(2) bond length is 1.87 Å. The Ca(1)-O(8) bond length is 2.97 Å. The Ca(1)-O(9) bond length is 2.92 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Gd(1) and one O(4) atom. The Ca(2)-Gd(1) bond length is 0.93 Å. The Ca(2)-O(4) bond length is 2.91 Å. There are eight inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a distorted single-bond geometry to one Ca(2) and one O(10) atom. The Gd(1)-O(10) bond length is 2.83 Å. In the second Gd site, Gd(2) is bonded in a 2-coordinate geometry to one Gd(8) and one O(9) atom. The Gd(2)-Gd(8) bond length is 1.12 Å. The Gd(2)-O(9) bond length is 2.96 Å. In the third Gd site, Gd(3) is bonded in a water-like geometry to one O(11), one O(5), and one O(8) atom. The Gd(3)-O(11) bond length is 0.85 Å. The Gd(3)-O(5) bond length is 0.80 Å. The Gd(3)-O(8) bond length is 2.38 Å. In the fourth Gd site, Gd(4) is bonded in a distorted bent 150 degrees geometry to one O(12), one O(4), one O(6), and one O(8) atom. The Gd(4)-O(12) bond length is 1.24 Å. The Gd(4)-O(4) bond length is 2.34 Å. The Gd(4)-O(6) bond length is 0.81 Å. The Gd(4)-O(8) bond length is 2.19 Å. In the fifth Gd site, Gd(5) is bonded in a distorted single-bond geometry to one O(10), one O(7), and one O(9) atom. The Gd(5)-O(10) bond length is 3.10 Å. The Gd(5)-O(7) bond length is 2.00 Å. The Gd(5)-O(9) bond length is 2.49 Å. In the sixth Gd site, Gd(6) is bonded in a distorted single-bond geometry to one O(1) atom. The Gd(6)-O(1) bond length is 1.63 Å. In the seventh Gd site, Gd(7) is bonded in a 4-coordinate geometry to one Ca(1), one O(1), one O(2), and one O(6) atom. The Gd(7)-O(1) bond length is 1.81 Å. The Gd(7)-O(2) bond length is 1.49 Å. The Gd(7)-O(6) bond length is 2.73 Å. In the eighth Gd site, Gd(8) is bonded in a 3-coordinate geometry to one Gd(2), one O(1), and one O(3) atom. The Gd(8)-O(1) bond length is 2.71 Å. The Gd(8)-O(3) bond length is 2.65 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Gd(6), one Gd(7), and one Gd(8) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ca(1) and one Gd(7) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Gd(8) and one O(13) atom. The O(3)-O(13) bond length is 1.42 Å. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Gd(4), and two equivalent O(14) atoms. There is one shorter (1.22 Å) and one longer (1.65 Å) O(4)-O(14) bond length. In the fifth O site, O(5) is bonded in a single-bond geometry to one Gd(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Gd(4) and one Gd(7) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Gd(5) and one O(9) atom. The O(7)-O(9) bond length is 1.45 Å. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Gd(3), one Gd(4), and one O(10) atom. The O(8)-O(10) bond length is 1.82 Å. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Gd(2), one Gd(5), one O(12), and one O(7) atom. The O(9)-O(12) bond length is 1.74 Å. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), one Gd(1), one Gd(5), and one O(8) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Gd(3) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Gd(4) and one O(9) atom. In the thirteenth O site, O(13) is bonded in an L-shaped geometry to one O(14) and one O(3) atom. The O(13)-O(14) bond length is 1.41 Å. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one O(13) and two equivalent O(4) atoms.