data_Hf16Co6Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05
_cell_length_b   9.05
_cell_length_c   9.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf16Co6Si7
_chemical_formula_sum   'Hf16 Co6 Si7'
_cell_volume   524.77
_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  Hf6  1  0.93  0.87  0.93  1.0
  Hf  Hf7  1  0.93  0.93  0.87  1.0
  Hf  Hf8  1  0.87  0.87  0.87  1.0
  Hf  Hf9  1  0.87  0.93  0.93  1.0
  Hf  Hf10  1  0.87  0.87  0.93  1.0
  Hf  Hf11  1  0.87  0.93  0.87  1.0
  Hf  Hf12  1  0.93  0.93  0.93  1.0
  Hf  Hf13  1  0.93  0.87  0.87  1.0
  Hf  Hf14  1  0.78  0.62  0.78  1.0
  Hf  Hf15  1  0.78  0.78  0.62  1.0
  Hf  Hf16  1  0.62  0.62  0.62  1.0
  Hf  Hf17  1  0.62  0.78  0.78  1.0
  Hf  Hf18  1  0.02  0.02  0.18  1.0
  Hf  Hf19  1  0.02  0.18  0.02  1.0
  Hf  Hf20  1  0.18  0.18  0.18  1.0
  Hf  Hf21  1  0.18  0.02  0.02  1.0
  Co  Co0  1  0.4  0.4  0.31  1.0
  Co  Co1  1  0.4  0.4  0.49  1.0
  Co  Co2  1  0.4  0.49  0.4  1.0
  Co  Co3  1  0.4  0.31  0.4  1.0
  Co  Co4  1  0.31  0.4  0.4  1.0
  Co  Co5  1  0.49  0.4  0.4  1.0
  Si  Si22  1  0.0  0.0  0.0  1.0
  Si  Si23  1  0.2  0.2  0.0  1.0
  Si  Si24  1  0.2  0.2  0.4  1.0
  Si  Si25  1  0.2  0.4  0.2  1.0
  Si  Si26  1  0.2  0.0  0.2  1.0
  Si  Si27  1  0.0  0.2  0.2  1.0
  Si  Si28  1  0.4  0.2  0.2  1.0

data_Hf16Co6Si7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.05
_cell_length_b   9.05
_cell_length_c   22.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf16Co6Si7
_chemical_formula_sum   'Hf48 Co18 Si21'
_cell_volume   1574.3
_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  0.02  0.04  0.11  1.0
  Hf  Hf1  9  0.04  0.02  0.09  1.0
  Hf  Hf2  9  0.05  0.11  0.92  1.0
  Hf  Hf3  9  0.11  0.05  0.27  1.0
  Hf  Hf4  3  0.0  0.0  0.07  1.0
  Hf  Hf5  3  0.0  0.0  0.13  1.0
  Hf  Hf6  3  0.0  0.0  0.38  1.0
  Hf  Hf7  3  0.0  0.0  0.82  1.0
  Co  Co8  9  0.03  0.06  0.57  1.0
  Co  Co9  9  0.06  0.03  0.63  1.0
  Si  Si10  9  0.07  0.13  0.73  1.0
  Si  Si11  9  0.13  0.07  0.87  1.0
  Si  Si12  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 Co Co Co Co Co Co Si Si Si Si Si Si Si
Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Co Co Co Co Co Co Si Si Si Si Si Si Si 0 4 o o o 0 3 o o o 0 7 o o o 0 1 o o o 0 6 o o o 0 22 + + + 1 7 o o o 1 5 o o o 1 3 o o o 1 6 o o o 1 22 + + + 2 7 o o o 2 5 o o o 2 4 o o o 3 4 o o o 3 5 o o o 3 6 o o o 3 22 + + + 4 7 o o o 4 5 o o o 5 7 o o o 6 22 + + + 8 11 o o o 8 9 o o o 8 10 o o o 9 11 o o o 9 10 o o o 10 11 o o o 12 26 o o o 12 15 o o o 12 13 o o o 12 27 o o o 12 22 o o o 13 27 o o o 13 15 o o o 13 23 o o o 13 22 o o o 14 26 o o o 14 27 o o o 14 23 o o o 14 24 o o o 14 25 o o o 14 28 o o o 15 26 o o o 15 23 o o o 15 22 o o o 16 19 o o o 16 20 o o o 17 21 o o o 17 18 o o o 18 21 o o o 19 20 o o o 23 26 o o o 23 27 o o o 24 28 o o o 24 25 o o o 25 28 o o o 26 27 o o o 