data_BeZnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   3.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZnB
_chemical_formula_sum   'Be1 Zn1 B1'
_cell_volume   30.82
_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  Be1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.73  0.73  0.73  1.0
  B  B0  1  0.24  0.24  0.24  1.0

data_BeZnB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeZnB
_chemical_formula_sum   'Be3 Zn3 B3'
_cell_volume   92.45
_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
  Zn  Zn1  3  0.0  0.0  0.27  1.0
  B  B2  3  0.0  0.0  0.76  1.0

Be Zn B
Be Zn B 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o - 0 1 o - - 1 2 o o + 1 2 o + o 1 2 o + + 1 2 + o o 1 2 + o + 1 2 + + o 
BeZnB is half-Heusler structured and crystallizes in the trigonal R3m space group. Be(1) is bonded in a body-centered cubic geometry to four equivalent Zn(1) and four equivalent B(1) atoms. There are three shorter (2.11 Å) and one longer (2.30 Å) Be(1)-Zn(1) bond length. There is one shorter (2.11 Å) and three longer (2.17 Å) Be(1)-B(1) bond lengths. Zn(1) is bonded in a 10-coordinate geometry to four equivalent Be(1) and six equivalent B(1) atoms. There are three shorter (2.43 Å) and three longer (2.55 Å) Zn(1)-B(1) bond lengths. B(1) is bonded in a 10-coordinate geometry to four equivalent Be(1) and six equivalent Zn(1) atoms.