data_Dy2LuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2LuB
_chemical_formula_sum   'Dy2 Lu1 B1'
_cell_volume   89.93
_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
  Dy  Dy1  1  0.78  0.78  0.78  1.0
  Dy  Dy2  1  0.33  0.33  0.33  1.0
  Lu  Lu3  1  0.56  0.56  0.56  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Dy2LuB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Dy2LuB
_chemical_formula_sum   'Dy6 Lu3 B3'
_cell_volume   269.8
_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
  Dy  Dy0  3  0.0  0.0  0.22  1.0
  Dy  Dy1  3  0.0  0.0  0.67  1.0
  Lu  Lu2  3  0.0  0.0  0.44  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Dy Dy Lu B
Dy Dy Lu B 0 3 + o + 0 3 o + + 0 3 + + o 0 3 + + + 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 o o + 0 1 o + o 0 1 + o o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o + + 2 3 + o + 2 3 + + o 
LuDy2B is Heusler structured and crystallizes in the trigonal R3m space group. Lu(1) is bonded in a 11-coordinate geometry to four equivalent Dy(1), four equivalent Dy(2), and three equivalent B(1) atoms. There is one shorter (2.73 Å) and three longer (3.21 Å) Lu(1)-Dy(1) bond lengths. There is one shorter (2.73 Å) and three longer (3.21 Å) Lu(1)-Dy(2) bond lengths. All Lu(1)-B(1) bond lengths are 3.21 Å. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 1-coordinate geometry to four equivalent Lu(1) and four equivalent B(1) atoms. There is one shorter (2.73 Å) and three longer (3.21 Å) Dy(1)-B(1) bond lengths. In the second Dy site, Dy(2) is bonded in a 4-coordinate geometry to four equivalent Lu(1) and three equivalent B(1) atoms. All Dy(2)-B(1) bond lengths are 2.90 Å. B(1) is bonded in a 10-coordinate geometry to three equivalent Lu(1), three equivalent Dy(2), and four equivalent Dy(1) atoms.