data_YBAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBAs
_chemical_formula_sum   'Y1 B1 As1'
_cell_volume   65.79
_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  0.6  0.6  0.6  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.2  0.2  0.2  1.0

data_YBAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YBAs
_chemical_formula_sum   'Y3 B3 As3'
_cell_volume   197.37
_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  3  0.0  0.0  0.4  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  As  As2  3  0.0  0.0  0.8  1.0

Y B As
Y B As 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 
YBAs crystallizes in the trigonal R3m space group. Y(1) is bonded in a distorted hexagonal planar geometry to three equivalent B(1) and three equivalent As(1) atoms. All Y(1)-B(1) bond lengths are 2.71 Å. All Y(1)-As(1) bond lengths are 2.71 Å. B(1) is bonded to three equivalent Y(1) and one As(1) atom to form BY3As tetrahedra that share corners with three equivalent As(1)Y3B tetrahedra, corners with six equivalent B(1)Y3As tetrahedra, and edges with three equivalent As(1)Y3B tetrahedra. The B(1)-As(1) bond length is 2.27 Å. As(1) is bonded to three equivalent Y(1) and one B(1) atom to form AsY3B tetrahedra that share corners with three equivalent B(1)Y3As tetrahedra, corners with six equivalent As(1)Y3B tetrahedra, and edges with three equivalent B(1)Y3As tetrahedra.