data_Ca3AlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3AlB
_chemical_formula_sum   'Ca3 Al1 B1'
_cell_volume   192.97
_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  Ca0  1  0.89  0.0  0.89  1.0
  Ca  Ca1  1  0.89  0.89  0.0  1.0
  Ca  Ca2  1  0.0  0.89  0.89  1.0
  Al  Al4  1  0.89  0.89  0.89  1.0
  B  B3  1  0.0  0.0  0.0  1.0

data_Ca3AlB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.17
_cell_length_b   8.17
_cell_length_c   10.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca3AlB
_chemical_formula_sum   'Ca9 Al3 B3'
_cell_volume   578.92
_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  9  0.07  0.04  0.93  1.0
  Al  Al1  3  0.0  0.0  0.89  1.0
  B  B2  3  0.0  0.0  0.0  1.0

Ca Ca Ca Al B
Ca Ca Ca Al B 0 3 o - o 0 4 + o + 1 3 o o - 1 4 + + o 2 3 - o o 2 4 o + + 
Ca3AlB is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Ca3AlB clusters. Ca(1) is bonded in a distorted L-shaped geometry to one Al(1) and one B(1) atom. The Ca(1)-Al(1) bond length is 0.64 Å. The Ca(1)-B(1) bond length is 0.90 Å. Al(1) is bonded in a distorted T-shaped geometry to three equivalent Ca(1) atoms. B(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1) atoms.