data_CsBa2Dy
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsBa2Dy
_chemical_formula_sum   'Cs1 Ba2 Dy1'
_cell_volume   223.04
_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
  Cs  Cs2  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.22  0.22  0.22  1.0
  Ba  Ba1  1  0.41  0.41  0.41  1.0
  Dy  Dy3  1  0.81  0.81  0.81  1.0

data_CsBa2Dy
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   16.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsBa2Dy
_chemical_formula_sum   'Cs3 Ba6 Dy3'
_cell_volume   669.13
_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
  Cs  Cs0  3  0.0  0.0  0.0  1.0
  Ba  Ba1  3  0.0  0.0  0.59  1.0
  Ba  Ba2  3  0.0  0.0  0.78  1.0
  Dy  Dy3  3  0.0  0.0  0.19  1.0

Cs Ba Ba Dy
Cs Ba Ba Dy 0 3 - - - 0 2 - o o 0 2 o - o 0 2 o o - 0 1 o o o 1 3 - - o 1 3 - o - 1 3 o - - 1 2 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
CsBa2Dy crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 1-coordinate geometry to one Ba(1), three equivalent Ba(2), and one Dy(1) atom. The Cs(1)-Ba(1) bond length is 3.67 Å. All Cs(1)-Ba(2) bond lengths are 4.12 Å. The Cs(1)-Dy(1) bond length is 3.11 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one Cs(1), one Ba(2), and three equivalent Dy(1) atoms. The Ba(1)-Ba(2) bond length is 3.11 Å. All Ba(1)-Dy(1) bond lengths are 4.12 Å. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to three equivalent Cs(1), one Ba(1), and three equivalent Dy(1) atoms. All Ba(2)-Dy(1) bond lengths are 4.12 Å. Dy(1) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Ba(1), and three equivalent Ba(2) atoms.