data_CaBePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBePd2
_chemical_formula_sum   'Ca1 Be1 Pd2'
_cell_volume   64.21
_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  0.18  0.18  0.18  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.77  0.77  0.77  1.0
  Pd  Pd3  1  0.59  0.59  0.59  1.0

data_CaBePd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   11.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaBePd2
_chemical_formula_sum   'Ca3 Be3 Pd6'
_cell_volume   192.62
_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  0.82  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Pd  Pd2  3  0.0  0.0  0.23  1.0
  Pd  Pd3  3  0.0  0.0  0.41  1.0

Ca Be Pd Pd
Ca Be Pd Pd 0 1 o o o 2 3 o o o 
CaBePd2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to one Be(1), three equivalent Pd(1), and three equivalent Pd(2) atoms. The Ca(1)-Be(1) bond length is 1.96 Å. All Ca(1)-Pd(1) bond lengths are 2.73 Å. All Ca(1)-Pd(2) bond lengths are 2.73 Å. Be(1) is bonded in a 1-coordinate geometry to one Ca(1), three equivalent Pd(2), and four equivalent Pd(1) atoms. All Be(1)-Pd(2) bond lengths are 2.73 Å. There is one shorter (2.56 Å) and three longer (2.82 Å) Be(1)-Pd(1) bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 8-coordinate geometry to three equivalent Ca(1), four equivalent Be(1), and one Pd(2) atom. The Pd(1)-Pd(2) bond length is 1.96 Å. In the second Pd site, Pd(2) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Be(1), and one Pd(1) atom.