data_CaBeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeSb
_chemical_formula_sum   'Ca1 Be1 Sb1'
_cell_volume   77.74
_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  0.39  0.39  0.39  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.69  0.69  0.69  1.0

data_CaBeSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaBeSb
_chemical_formula_sum   'Ca3 Be3 Sb3'
_cell_volume   233.21
_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  0.61  1.0
  Be  Be1  3  0.0  0.0  -0.0  1.0
  Sb  Sb2  3  0.0  0.0  0.31  1.0

Ca Be Sb
CaBeSb is half-Heusler structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded to three equivalent Be(1) and four equivalent Sb(1) atoms to form distorted CaBe3Sb4 hexagonal pyramids that share corners with three equivalent Sb(1)Ca4Be3 hexagonal pyramids, corners with six equivalent Ca(1)Be3Sb4 hexagonal pyramids, edges with three equivalent Sb(1)Ca4Be3 hexagonal pyramids, and edges with six equivalent Ca(1)Be3Sb4 hexagonal pyramids. All Ca(1)-Be(1) bond lengths are 2.84 Å. There are three shorter (2.78 Å) and one longer (3.59 Å) Ca(1)-Sb(1) bond length. Be(1) is bonded in a hexagonal planar geometry to three equivalent Ca(1) and three equivalent Sb(1) atoms. All Be(1)-Sb(1) bond lengths are 2.78 Å. Sb(1) is bonded to four equivalent Ca(1) and three equivalent Be(1) atoms to form SbCa4Be3 hexagonal pyramids that share corners with three equivalent Ca(1)Be3Sb4 hexagonal pyramids, corners with six equivalent Sb(1)Ca4Be3 hexagonal pyramids, edges with three equivalent Ca(1)Be3Sb4 hexagonal pyramids, and edges with six equivalent Sb(1)Ca4Be3 hexagonal pyramids.