The compound described by Be15Hf6Pd8 crystallizes in the cubic Fm-3m space group. There are three inequivalent Be sites. In the first Be site, Be(2) is bonded to four equivalent Be(1), four equivalent Hf(1), and four equivalent Pd(1) atoms to form a mixture of distorted face and corner-sharing BeHf4Be4Pd4 cuboctahedra. In the second Be site, Be(3) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. In the third Be site, Be(1) is bonded in a 12-coordinate geometry to three equivalent Be(1), three equivalent Be(2), three equivalent Hf(1), and three equivalent Pd(1) atoms. Hf(1) is bonded in a 12-coordinate geometry to four equivalent Be(1), four equivalent Be(2), and four equivalent Pd(1) atoms. Pd(1) is bonded in a 10-coordinate geometry to one Be(3), three equivalent Be(1), three equivalent Be(2), and three equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_Hf6Be15Pd8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.026
_cell_length_b   8.026
_cell_length_c   8.026
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   365.628
_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
  Hf  Hf0  1  0.699  0.301  0.301  1.0
  Hf  Hf1  1  0.301  0.699  0.699  1.0
  Hf  Hf2  1  0.301  0.699  0.301  1.0
  Hf  Hf3  1  0.699  0.301  0.699  1.0
  Hf  Hf4  1  0.301  0.301  0.699  1.0
  Hf  Hf5  1  0.699  0.699  0.301  1.0
  Be  Be6  1  0.326  0.326  0.326  1.0
  Be  Be7  1  0.674  0.674  0.674  1.0
  Be  Be8  1  0.326  0.326  0.021  1.0
  Be  Be9  1  0.326  0.021  0.326  1.0
  Be  Be10  1  0.674  0.674  0.979  1.0
  Be  Be11  1  0.674  0.979  0.674  1.0
  Be  Be12  1  0.021  0.326  0.326  1.0
  Be  Be13  1  0.979  0.674  0.674  1.0
  Be  Be14  1  0.500  1.000  0.000  1.0
  Be  Be15  1  1.000  0.500  0.500  1.0
  Be  Be16  1  0.000  0.500  1.000  1.0
  Be  Be17  1  0.500  1.000  0.500  1.0
  Be  Be18  1  0.000  1.000  0.500  1.0
  Be  Be19  1  0.500  0.500  1.000  1.0
  Be  Be20  1  1.000  0.000  0.000  1.0
  Pd  Pd21  1  0.125  0.125  0.125  1.0
  Pd  Pd22  1  0.875  0.875  0.875  1.0
  Pd  Pd23  1  0.125  0.125  0.625  1.0
  Pd  Pd24  1  0.125  0.625  0.125  1.0
  Pd  Pd25  1  0.875  0.875  0.375  1.0
  Pd  Pd26  1  0.875  0.375  0.875  1.0
  Pd  Pd27  1  0.625  0.125  0.125  1.0
  Pd  Pd28  1  0.375  0.875  0.875  1.0
[/CIF]
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The compound described by Be15Hf6Pd8 crystallizes in the cubic Fm-3m space group. There are three inequivalent Be sites. In the first Be site, Be(2) is bonded to four equivalent Be(1), four equivalent Hf(1), and four equivalent Pd(1) atoms to form a mixture of distorted face and corner-sharing BeHf4Be4Pd4 cuboctahedra. In the second Be site, Be(3) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. In the third Be site, Be(1) is bonded in a 12-coordinate geometry to three equivalent Be(1), three equivalent Be(2), three equivalent Hf(1), and three equivalent Pd(1) atoms. Hf(1) is bonded in a 12-coordinate geometry to four equivalent Be(1), four equivalent Be(2), and four equivalent Pd(1) atoms. Pd(1) is bonded in a 10-coordinate geometry to one Be(3), three equivalent Be(1), three equivalent Be(2), and three equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_Hf6Be15Pd8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.026
_cell_length_b   8.026
_cell_length_c   8.026
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   365.628
_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
  Hf  Hf0  1  0.699  0.301  0.301  1.0
  Hf  Hf1  1  0.301  0.699  0.699  1.0
  Hf  Hf2  1  0.301  0.699  0.301  1.0
  Hf  Hf3  1  0.699  0.301  0.699  1.0
  Hf  Hf4  1  0.301  0.301  0.699  1.0
  Hf  Hf5  1  0.699  0.699  0.301  1.0
  Be  Be6  1  0.326  0.326  0.326  1.0
  Be  Be7  1  0.674  0.674  0.674  1.0
  Be  Be8  1  0.326  0.326  0.021  1.0
  Be  Be9  1  0.326  0.021  0.326  1.0
  Be  Be10  1  0.674  0.674  0.979  1.0
  Be  Be11  1  0.674  0.979  0.674  1.0
  Be  Be12  1  0.021  0.326  0.326  1.0
  Be  Be13  1  0.979  0.674  0.674  1.0
  Be  Be14  1  0.500  1.000  0.000  1.0
  Be  Be15  1  1.000  0.500  0.500  1.0
  Be  Be16  1  0.000  0.500  1.000  1.0
  Be  Be17  1  0.500  1.000  0.500  1.0
  Be  Be18  1  0.000  1.000  0.500  1.0
  Be  Be19  1  0.500  0.500  1.000  1.0
  Be  Be20  1  1.000  0.000  0.000  1.0
  Pd  Pd21  1  0.125  0.125  0.125  1.0
  Pd  Pd22  1  0.875  0.875  0.875  1.0
  Pd  Pd23  1  0.125  0.125  0.625  1.0
  Pd  Pd24  1  0.125  0.625  0.125  1.0
  Pd  Pd25  1  0.875  0.875  0.375  1.0
  Pd  Pd26  1  0.875  0.375  0.875  1.0
  Pd  Pd27  1  0.625  0.125  0.125  1.0
  Pd  Pd28  1  0.375  0.875  0.875  1.0
[/CIF]
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