data_Nb6Fe7Si16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04
_cell_length_b   8.04
_cell_length_c   8.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb6Fe7Si16
_chemical_formula_sum   'Nb6 Fe7 Si16'
_cell_volume   367.08
_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
  Nb  Nb7  1  0.68  0.41  0.68  1.0
  Nb  Nb8  1  0.68  0.95  0.68  1.0
  Nb  Nb9  1  0.41  0.68  0.68  1.0
  Nb  Nb10  1  0.95  0.68  0.68  1.0
  Nb  Nb11  1  0.68  0.68  0.41  1.0
  Nb  Nb12  1  0.68  0.68  0.95  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.84  0.68  0.84  1.0
  Fe  Fe2  1  0.84  0.0  0.84  1.0
  Fe  Fe3  1  0.68  0.84  0.84  1.0
  Fe  Fe4  1  0.0  0.84  0.84  1.0
  Fe  Fe5  1  0.84  0.84  0.68  1.0
  Fe  Fe6  1  0.84  0.84  0.0  1.0
  Si  Si13  1  0.85  0.85  0.85  1.0
  Si  Si14  1  0.52  0.52  0.85  1.0
  Si  Si15  1  0.85  0.52  0.52  1.0
  Si  Si16  1  0.52  0.85  0.52  1.0
  Si  Si17  1  0.85  0.85  0.52  1.0
  Si  Si18  1  0.52  0.52  0.52  1.0
  Si  Si19  1  0.52  0.85  0.85  1.0
  Si  Si20  1  0.85  0.52  0.85  1.0
  Si  Si21  1  0.37  0.37  0.37  1.0
  Si  Si22  1  0.31  0.31  0.37  1.0
  Si  Si23  1  0.37  0.31  0.31  1.0
  Si  Si24  1  0.31  0.37  0.31  1.0
  Si  Si25  1  0.06  0.06  0.99  1.0
  Si  Si26  1  0.99  0.99  0.99  1.0
  Si  Si27  1  0.99  0.06  0.06  1.0
  Si  Si28  1  0.06  0.99  0.06  1.0

data_Nb6Fe7Si16
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.04
_cell_length_b   8.04
_cell_length_c   19.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb6Fe7Si16
_chemical_formula_sum   'Nb18 Fe21 Si48'
_cell_volume   1101.24
_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
  Nb  Nb0  9  0.09  0.18  0.23  1.0
  Nb  Nb1  9  0.18  0.09  0.41  1.0
  Fe  Fe2  9  0.05  0.11  0.11  1.0
  Fe  Fe3  9  0.11  0.05  0.21  1.0
  Fe  Fe4  3  0.0  0.0  0.0  1.0
  Si  Si5  9  0.02  0.04  0.67  1.0
  Si  Si6  9  0.04  0.02  0.96  1.0
  Si  Si7  9  0.11  0.56  0.04  1.0
  Si  Si8  9  0.22  0.78  0.93  1.0
  Si  Si9  3  0.0  0.0  0.01  1.0
  Si  Si10  3  0.0  0.0  0.15  1.0
  Si  Si11  3  0.0  0.0  0.48  1.0
  Si  Si12  3  0.0  0.0  0.63  1.0

Nb Nb Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si