data_RbBaDy2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbBaDy2
_chemical_formula_sum   'Rb1 Ba1 Dy2'
_cell_volume   177.05
_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
  Rb  Rb3  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.46  0.46  0.46  1.0
  Dy  Dy1  1  0.69  0.69  0.69  1.0
  Dy  Dy2  1  0.23  0.23  0.23  1.0

data_RbBaDy2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   15.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbBaDy2
_chemical_formula_sum   'Rb3 Ba3 Dy6'
_cell_volume   531.16
_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
  Rb  Rb0  3  0.0  0.0  0.0  1.0
  Ba  Ba1  3  0.0  0.0  0.54  1.0
  Dy  Dy2  3  0.0  0.0  0.31  1.0
  Dy  Dy3  3  0.0  0.0  0.77  1.0

Rb Ba Dy Dy
Rb Ba Dy Dy 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
RbBaDy2 is Heusler structured and crystallizes in the trigonal R3m space group. Rb(1) is bonded in a 7-coordinate geometry to three equivalent Dy(1) and four equivalent Dy(2) atoms. All Rb(1)-Dy(1) bond lengths are 3.65 Å. There is one shorter (3.53 Å) and three longer (3.98 Å) Rb(1)-Dy(2) bond lengths. Ba(1) is bonded in a 8-coordinate geometry to four equivalent Dy(1) and four equivalent Dy(2) atoms. There is one shorter (3.53 Å) and three longer (3.98 Å) Ba(1)-Dy(1) bond lengths. There is one shorter (3.53 Å) and three longer (3.98 Å) Ba(1)-Dy(2) bond lengths. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 7-coordinate geometry to three equivalent Rb(1) and four equivalent Ba(1) atoms. In the second Dy site, Dy(2) is bonded in a distorted body-centered cubic geometry to four equivalent Rb(1) and four equivalent Ba(1) atoms.