data_CaHfBePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfBePd
_chemical_formula_sum   'Ca1 Hf1 Be1 Pd1'
_cell_volume   70.46
_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  0.28  0.28  0.28  1.0
  Hf  Hf2  1  0.64  0.64  0.64  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.92  0.92  0.92  1.0

data_CaHfBePd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaHfBePd
_chemical_formula_sum   'Ca3 Hf3 Be3 Pd3'
_cell_volume   211.38
_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  0.72  1.0
  Hf  Hf1  3  0.0  0.0  0.36  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.08  1.0

Ca Hf Be Pd
CaBeHfPd crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 10-coordinate geometry to four equivalent Be(1), three equivalent Hf(1), and three equivalent Pd(1) atoms. There are three shorter (2.75 Å) and one longer (3.16 Å) Ca(1)-Be(1) bond length. All Ca(1)-Hf(1) bond lengths are 2.69 Å. All Ca(1)-Pd(1) bond lengths are 2.69 Å. Be(1) is bonded in a single-bond geometry to four equivalent Ca(1), three equivalent Hf(1), and one Pd(1) atom. All Be(1)-Hf(1) bond lengths are 2.69 Å. The Be(1)-Pd(1) bond length is 0.94 Å. Hf(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Be(1), and four equivalent Pd(1) atoms. There are three shorter (2.75 Å) and one longer (3.16 Å) Hf(1)-Pd(1) bond length. Pd(1) is bonded in a single-bond geometry to three equivalent Ca(1), one Be(1), and four equivalent Hf(1) atoms.