data_BeCdFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   4.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCdFe
_chemical_formula_sum   'Be1 Cd1 Fe1'
_cell_volume   47.95
_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  0.33  0.33  0.33  1.0
  Fe  Fe2  1  0.88  0.88  0.88  1.0

data_BeCdFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   9.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeCdFe
_chemical_formula_sum   'Be3 Cd3 Fe3'
_cell_volume   143.85
_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  0.67  1.0
  Fe  Fe2  3  0.0  0.0  0.12  1.0

Be Cd Fe
Be Cd Fe 0 2 - - - 0 1 o o - 0 1 o - o 0 1 - o o 1 2 - - o 1 2 - o - 1 2 o - - 
BeFeCd is half-Heusler structured and crystallizes in the trigonal R3m space group. Be(1) is bonded in a single-bond geometry to one Fe(1) and three equivalent Cd(1) atoms. The Be(1)-Fe(1) bond length is 1.16 Å. All Be(1)-Cd(1) bond lengths are 2.36 Å. Fe(1) is bonded in a single-bond geometry to one Be(1) and six equivalent Cd(1) atoms. There are three shorter (2.59 Å) and three longer (3.25 Å) Fe(1)-Cd(1) bond lengths. Cd(1) is bonded in a 9-coordinate geometry to three equivalent Be(1) and six equivalent Fe(1) atoms.