data_Ba5Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86
_cell_length_b   7.86
_cell_length_c   7.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Y
_chemical_formula_sum   'Ba5 Y1'
_cell_volume   342.77
_cell_formula_units_Z   1
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  0.78  0.78  0.78  1.0
  Ba  Ba1  1  0.96  0.96  0.96  1.0
  Ba  Ba2  1  0.15  0.96  0.15  1.0
  Ba  Ba3  1  0.15  0.15  0.96  1.0
  Ba  Ba4  1  0.96  0.15  0.15  1.0
  Y  Y5  1  0.0  0.0  0.0  1.0

data_Ba5Y
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.86
_cell_length_b   7.86
_cell_length_c   19.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba5Y
_chemical_formula_sum   'Ba15 Y3'
_cell_volume   1028.32
_cell_formula_units_Z   3
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  9  0.13  0.06  0.91  1.0
  Ba  Ba1  3  0.0  0.0  0.04  1.0
  Ba  Ba2  3  0.0  0.0  0.22  1.0
  Y  Y3  3  0.0  0.0  0.0  1.0

Ba Ba Ba Ba Ba Y
Ba5Y crystallizes in the trigonal R3m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Ba(2) and six equivalent Ba(3) atoms. The Ba(1)-Ba(2) bond length is 3.46 Å. All Ba(1)-Ba(3) bond lengths are 4.19 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Ba(1) and one Y(1) atom. The Ba(2)-Y(1) bond length is 0.82 Å. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), and one Y(1) atom. Both Ba(3)-Ba(3) bond lengths are 1.53 Å. The Ba(3)-Y(1) bond length is 1.89 Å. Y(1) is bonded in a distorted single-bond geometry to one Ba(2) and three equivalent Ba(3) atoms.