data_GdCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   106.1
_cell_angle_beta   106.1
_cell_angle_gamma   116.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdCrO4
_chemical_formula_sum   'Gd2 Cr2 O8'
_cell_volume   161.92
_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  Gd2  1  0.0  0.0  0.14  1.0
  Gd  Gd3  1  0.59  0.0  0.57  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.59  0.57  1.0
  O  O4  1  0.85  0.0  0.08  1.0
  O  O5  1  0.33  0.0  0.08  1.0
  O  O6  1  0.59  0.33  0.51  1.0
  O  O7  1  0.59  0.74  0.06  1.0
  O  O8  1  0.0  0.26  0.65  1.0
  O  O9  1  0.59  0.26  0.06  1.0
  O  O10  1  0.26  0.0  0.63  1.0
  O  O11  1  0.33  0.59  0.49  1.0

data_GdCrO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   106.1
_cell_angle_beta   106.1
_cell_angle_gamma   116.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdCrO4
_chemical_formula_sum   'Gd2 Cr2 O8'
_cell_volume   161.92
_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  0.14  0.14  0.14  1.0
  Gd  Gd1  1  0.98  0.57  0.57  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.57  0.98  0.57  1.0
  O  O4  1  0.16  0.9  0.49  1.0
  O  O5  1  0.24  0.08  0.08  1.0
  O  O6  1  0.37  0.63  0.63  1.0
  O  O7  1  0.47  0.32  0.06  1.0
  O  O8  1  0.47  0.8  0.06  1.0
  O  O9  1  0.65  0.4  0.65  1.0
  O  O10  1  0.75  0.08  0.08  1.0
  O  O11  1  0.92  0.18  0.51  1.0

Gd Gd Cr Cr O O O O O O O O
GdCrO4 crystallizes in the triclinic P1 space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a distorted L-shaped geometry to one Cr(1), one O(1), one O(4), and one O(7) atom. The Gd(1)-Cr(1) bond length is 0.86 Å. The Gd(1)-O(1) bond length is 0.88 Å. The Gd(1)-O(4) bond length is 2.05 Å. The Gd(1)-O(7) bond length is 2.90 Å. In the second Gd site, Gd(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Gd(2)-O(3) bond length is 2.10 Å. The Gd(2)-O(4) bond length is 3.01 Å. The Gd(2)-O(5) bond length is 2.05 Å. The Gd(2)-O(6) bond length is 2.90 Å. The Gd(2)-O(7) bond length is 2.10 Å. The Gd(2)-O(8) bond length is 2.05 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 3-coordinate geometry to one Gd(1), one O(1), and one O(2) atom. The Cr(1)-O(1) bond length is 1.15 Å. The Cr(1)-O(2) bond length is 1.89 Å. In the second Cr site, Cr(2) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Cr(2)-O(3) bond length is 2.09 Å. The Cr(2)-O(5) bond length is 2.16 Å. The Cr(2)-O(6) bond length is 2.72 Å. The Cr(2)-O(7) bond length is 2.09 Å. The Cr(2)-O(8) bond length is 2.16 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Gd(1), one Cr(1), and one O(4) atom. The O(1)-O(4) bond length is 1.56 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cr(1) and one O(6) atom. The O(2)-O(6) bond length is 1.70 Å. In the third O site, O(3) is bonded in a water-like geometry to one Gd(2) and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one O(1) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Gd(2) and one Cr(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Gd(2), one Cr(2), and one O(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Gd(1), one Gd(2), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Gd(2) and one Cr(2) atom.