The material described by BaGdAuSe3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent Au(1), two equivalent Se(1), and six equivalent Se(2) atoms. Gd(1) is bonded to four equivalent Au(1), two equivalent Se(1), and four equivalent Se(2) atoms to form a mixture of distorted face and corner-sharing GdAu4Se6 octahedra. The corner-sharing octahedral tilt angles are 17°. Au(1) is bonded in a 10-coordinate geometry to two equivalent Ba(1), four equivalent Gd(1), two equivalent Se(1), and two equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Au(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent Gd(1), and one Au(1) atom. is represented by the CIF card [CIF]
data_BaGdAuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.494
_cell_length_b   7.494
_cell_length_c   10.845
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.811
_symmetry_Int_Tables_number   1
_cell_volume   333.368
_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  0.752  0.248  0.250  1.0
  Ba  Ba1  1  0.248  0.752  0.750  1.0
  Gd  Gd2  1  0.000  0.000  0.500  1.0
  Gd  Gd3  1  0.000  0.000  0.000  1.0
  Au  Au4  1  0.535  0.465  0.750  1.0
  Au  Au5  1  0.465  0.535  0.250  1.0
  Se  Se6  1  0.079  0.921  0.250  1.0
  Se  Se7  1  0.921  0.079  0.750  1.0
  Se  Se8  1  0.638  0.362  0.551  1.0
  Se  Se9  1  0.638  0.362  0.949  1.0
  Se  Se10  1  0.362  0.638  0.051  1.0
  Se  Se11  1  0.362  0.638  0.449  1.0
[/CIF]
.
The material described by BaGdAuSe3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent Au(1), two equivalent Se(1), and six equivalent Se(2) atoms. Gd(1) is bonded to four equivalent Au(1), two equivalent Se(1), and four equivalent Se(2) atoms to form a mixture of distorted face and corner-sharing GdAu4Se6 octahedra. The corner-sharing octahedral tilt angles are 17°. Au(1) is bonded in a 10-coordinate geometry to two equivalent Ba(1), four equivalent Gd(1), two equivalent Se(1), and two equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Au(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent Gd(1), and one Au(1) atom. is represented by the CIF card [CIF]
data_BaGdAuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.494
_cell_length_b   7.494
_cell_length_c   10.845
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.811
_symmetry_Int_Tables_number   1
_cell_volume   333.368
_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  0.752  0.248  0.250  1.0
  Ba  Ba1  1  0.248  0.752  0.750  1.0
  Gd  Gd2  1  0.000  0.000  0.500  1.0
  Gd  Gd3  1  0.000  0.000  0.000  1.0
  Au  Au4  1  0.535  0.465  0.750  1.0
  Au  Au5  1  0.465  0.535  0.250  1.0
  Se  Se6  1  0.079  0.921  0.250  1.0
  Se  Se7  1  0.921  0.079  0.750  1.0
  Se  Se8  1  0.638  0.362  0.551  1.0
  Se  Se9  1  0.638  0.362  0.949  1.0
  Se  Se10  1  0.362  0.638  0.051  1.0
  Se  Se11  1  0.362  0.638  0.449  1.0
[/CIF]
.