data_Ca3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3B
_chemical_formula_sum   'Ca3 B1'
_cell_volume   102.68
_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  0.86  0.86  0.86  1.0
  Ca  Ca2  1  0.72  0.72  0.72  1.0
  Ca  Ca3  1  0.58  0.58  0.58  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ca3B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   12.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca3B
_chemical_formula_sum   'Ca9 B3'
_cell_volume   308.05
_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  0.14  1.0
  Ca  Ca1  3  0.0  0.0  0.28  1.0
  Ca  Ca2  3  0.0  0.0  0.42  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Ca Ca Ca B
Ca3B crystallizes in the trigonal R3m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Ca(2) and one B(1) atom. The Ca(1)-Ca(2) bond length is 1.82 Å. The Ca(1)-B(1) bond length is 1.82 Å. In the second Ca site, Ca(2) is bonded to one Ca(1), one Ca(3), and three equivalent B(1) atoms to form distorted corner-sharing CaCa2B3 trigonal bipyramids. The Ca(2)-Ca(3) bond length is 1.82 Å. All Ca(2)-B(1) bond lengths are 3.10 Å. In the third Ca site, Ca(3) is bonded in a single-bond geometry to one Ca(2) atom. B(1) is bonded in a single-bond geometry to one Ca(1) and three equivalent Ca(2) atoms.