data_BeCdSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCdSb2
_chemical_formula_sum   'Be1 Cd1 Sb2'
_cell_volume   89.95
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.56  0.56  0.56  1.0
  Sb  Sb2  1  0.33  0.33  0.33  1.0
  Sb  Sb3  1  0.78  0.78  0.78  1.0

data_BeCdSb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeCdSb2
_chemical_formula_sum   'Be3 Cd3 Sb6'
_cell_volume   269.84
_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
  Be  Be0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.44  1.0
  Sb  Sb2  3  0.0  0.0  0.22  1.0
  Sb  Sb3  3  0.0  0.0  0.67  1.0

Be Cd Sb Sb
BeCdSb2 is Heusler structured and crystallizes in the trigonal R3m space group. Be(1) is bonded to one Sb(2) and three equivalent Sb(1) atoms to form corner-sharing BeSb4 trigonal pyramids. The Be(1)-Sb(2) bond length is 2.73 Å. All Be(1)-Sb(1) bond lengths are 2.90 Å. Cd(1) is bonded in a distorted body-centered cubic geometry to four equivalent Sb(1) and four equivalent Sb(2) atoms. There is one shorter (2.73 Å) and three longer (3.21 Å) Cd(1)-Sb(1) bond lengths. There is one shorter (2.73 Å) and three longer (3.21 Å) Cd(1)-Sb(2) bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to three equivalent Be(1) and four equivalent Cd(1) atoms. In the second Sb site, Sb(2) is bonded in a 2-coordinate geometry to one Be(1) and four equivalent Cd(1) atoms.