data_CaHfBe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfBe3
_chemical_formula_sum   'Ca1 Hf1 Be3'
_cell_volume   111.53
_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  Ca3  1  0.0  0.0  0.0  1.0
  Hf  Hf4  1  0.41  0.41  0.41  1.0
  Be  Be0  1  0.41  0.0  0.41  1.0
  Be  Be1  1  0.41  0.41  0.0  1.0
  Be  Be2  1  0.0  0.41  0.41  1.0

data_CaHfBe3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaHfBe3
_chemical_formula_sum   'Ca3 Hf3 Be9'
_cell_volume   334.58
_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  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.41  1.0
  Be  Be2  9  0.06  0.53  0.94  1.0

Ca Hf Be Be Be
CaBe3Hf crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 3-coordinate geometry to three equivalent Be(1) atoms. All Ca(1)-Be(1) bond lengths are 2.77 Å. Be(1) is bonded in a 1-coordinate geometry to one Ca(1) and two equivalent Hf(1) atoms. There is one shorter (1.96 Å) and one longer (2.86 Å) Be(1)-Hf(1) bond length. Hf(1) is bonded to six equivalent Be(1) atoms to form distorted corner-sharing HfBe6 octahedra. The corner-sharing octahedra are not tilted.