data_Ca2YB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YB
_chemical_formula_sum   'Ca2 Y1 B1'
_cell_volume   97.11
_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
  Ca  Ca1  1  0.65  0.65  0.65  1.0
  Ca  Ca2  1  0.47  0.47  0.47  1.0
  Y  Y3  1  0.82  0.82  0.82  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ca2YB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2YB
_chemical_formula_sum   'Ca6 Y3 B3'
_cell_volume   291.32
_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
  Ca  Ca0  3  0.0  0.0  0.35  1.0
  Ca  Ca1  3  0.0  0.0  0.53  1.0
  Y  Y2  3  0.0  0.0  0.18  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Ca Ca Y B
Ca2YB crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Ca(2), one Y(1), and three equivalent B(1) atoms to form distorted CaCaYB3 trigonal bipyramids that share corners with six equivalent Ca(1)CaYB3 trigonal bipyramids,  a cornercorner with one B(1)Ca3Y trigonal pyramid, and corners with three equivalent Ca(2)CaY3 trigonal pyramids. The Ca(1)-Ca(2) bond length is 2.22 Å. The Ca(1)-Y(1) bond length is 2.22 Å. All Ca(1)-B(1) bond lengths are 2.99 Å. In the second Ca site, Ca(2) is bonded to one Ca(1) and three equivalent Y(1) atoms to form CaCaY3 trigonal pyramids that share corners with three equivalent Ca(1)CaYB3 trigonal bipyramids, corners with six equivalent Ca(2)CaY3 trigonal pyramids, and edges with three equivalent B(1)Ca3Y trigonal pyramids. All Ca(2)-Y(1) bond lengths are 2.99 Å. Y(1) is bonded in a distorted linear geometry to one Ca(1), three equivalent Ca(2), and one B(1) atom. The Y(1)-B(1) bond length is 2.22 Å. B(1) is bonded to three equivalent Ca(1) and one Y(1) atom to form distorted BCa3Y trigonal pyramids that share  a cornercorner with one Ca(1)CaYB3 trigonal bipyramid, corners with six equivalent B(1)Ca3Y trigonal pyramids, and edges with three equivalent Ca(2)CaY3 trigonal pyramids.