data_Hf16P6Pd7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.24
_cell_length_b   9.24
_cell_length_c   9.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf16P6Pd7
_chemical_formula_sum   'Hf16 P6 Pd7'
_cell_volume   558.32
_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  0.63  0.9  0.9  1.0
  Hf  Hf1  1  0.9  0.63  0.9  1.0
  Hf  Hf2  1  0.9  0.9  0.63  1.0
  Hf  Hf3  1  0.63  0.63  0.63  1.0
  Hf  Hf4  1  0.17  0.44  0.17  1.0
  Hf  Hf5  1  0.44  0.17  0.17  1.0
  Hf  Hf6  1  0.17  0.17  0.44  1.0
  Hf  Hf7  1  0.44  0.44  0.44  1.0
  Hf  Hf8  1  0.89  0.18  0.18  1.0
  Hf  Hf9  1  0.18  0.89  0.18  1.0
  Hf  Hf10  1  0.18  0.18  0.89  1.0
  Hf  Hf11  1  0.89  0.89  0.89  1.0
  Hf  Hf12  1  0.89  0.18  0.89  1.0
  Hf  Hf13  1  0.18  0.89  0.89  1.0
  Hf  Hf14  1  0.89  0.89  0.18  1.0
  Hf  Hf15  1  0.18  0.18  0.18  1.0
  P  P16  1  0.59  0.54  0.54  1.0
  P  P17  1  0.48  0.54  0.54  1.0
  P  P18  1  0.54  0.48  0.54  1.0
  P  P19  1  0.54  0.59  0.54  1.0
  P  P20  1  0.54  0.54  0.48  1.0
  P  P21  1  0.54  0.54  0.59  1.0
  Pd  Pd22  1  0.0  0.0  0.0  1.0
  Pd  Pd23  1  0.0  0.27  0.27  1.0
  Pd  Pd24  1  0.54  0.27  0.27  1.0
  Pd  Pd25  1  0.27  0.54  0.27  1.0
  Pd  Pd26  1  0.27  0.0  0.27  1.0
  Pd  Pd27  1  0.27  0.27  0.54  1.0
  Pd  Pd28  1  0.27  0.27  0.0  1.0

data_Hf16P6Pd7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.24
_cell_length_b   9.24
_cell_length_c   22.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf16P6Pd7
_chemical_formula_sum   'Hf48 P18 Pd21'
_cell_volume   1674.96
_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
  Hf  Hf0  9  0.09  0.18  0.74  1.0
  Hf  Hf1  9  0.1  0.2  0.01  1.0
  Hf  Hf2  9  0.18  0.09  0.19  1.0
  Hf  Hf3  9  0.2  0.1  0.92  1.0
  Hf  Hf4  3  0.0  0.0  0.11  1.0
  Hf  Hf5  3  0.0  0.0  0.37  1.0
  Hf  Hf6  3  0.0  0.0  0.56  1.0
  Hf  Hf7  3  0.0  0.0  0.82  1.0
  P  P8  9  0.02  0.04  0.45  1.0
  P  P9  9  0.04  0.02  0.48  1.0
  Pd  Pd10  9  0.09  0.18  0.64  1.0
  Pd  Pd11  9  0.18  0.09  0.82  1.0
  Pd  Pd12  3  0.0  0.0  -0.0  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf P P P P P P Pd Pd Pd Pd Pd Pd Pd