data_Y4CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4CuB
_chemical_formula_sum   'Y4 Cu1 B1'
_cell_volume   156.46
_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
  Y  Y2  1  0.2  0.2  0.35  1.0
  Y  Y3  1  0.2  0.35  0.2  1.0
  Y  Y4  1  0.35  0.2  0.2  1.0
  Y  Y5  1  0.35  0.35  0.35  1.0
  Cu  Cu1  1  0.14  0.14  0.14  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Y4CuB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   14.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y4CuB
_chemical_formula_sum   'Y12 Cu3 B3'
_cell_volume   469.39
_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
  Y  Y0  9  0.05  0.1  0.75  1.0
  Y  Y1  3  0.0  0.0  0.65  1.0
  Cu  Cu2  3  0.0  0.0  0.86  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Y Y Y Y Cu B
Y4CuB crystallizes in the trigonal R3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 5-coordinate geometry to one Y(2), two equivalent Y(1), one Cu(1), and one B(1) atom. The Y(1)-Y(2) bond length is 1.59 Å. Both Y(1)-Y(1) bond lengths are 0.92 Å. The Y(1)-Cu(1) bond length is 1.76 Å. The Y(1)-B(1) bond length is 3.20 Å. In the second Y site, Y(2) is bonded in a 3-coordinate geometry to three equivalent Y(1) atoms. Cu(1) is bonded in a 4-coordinate geometry to three equivalent Y(1) and one B(1) atom. The Cu(1)-B(1) bond length is 2.05 Å. B(1) is bonded in a distorted tetrahedral geometry to three equivalent Y(1) and one Cu(1) atom.