data_Zr6Fe16Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   8.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6Fe16Si7
_chemical_formula_sum   'Zr6 Fe16 Si7'
_cell_volume   375.76
_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
  Zr  Zr23  1  0.37  0.73  0.73  1.0
  Zr  Zr24  1  0.09  0.73  0.73  1.0
  Zr  Zr25  1  0.73  0.37  0.73  1.0
  Zr  Zr26  1  0.73  0.09  0.73  1.0
  Zr  Zr27  1  0.73  0.73  0.37  1.0
  Zr  Zr28  1  0.73  0.73  0.09  1.0
  Fe  Fe0  1  0.39  0.39  0.39  1.0
  Fe  Fe1  1  0.34  0.34  0.39  1.0
  Fe  Fe2  1  0.34  0.39  0.34  1.0
  Fe  Fe3  1  0.39  0.34  0.34  1.0
  Fe  Fe4  1  0.12  0.12  0.06  1.0
  Fe  Fe5  1  0.06  0.06  0.06  1.0
  Fe  Fe6  1  0.12  0.06  0.12  1.0
  Fe  Fe7  1  0.06  0.12  0.12  1.0
  Fe  Fe8  1  0.71  0.71  0.71  1.0
  Fe  Fe9  1  0.02  0.02  0.71  1.0
  Fe  Fe10  1  0.02  0.71  0.02  1.0
  Fe  Fe11  1  0.71  0.02  0.02  1.0
  Fe  Fe12  1  0.44  0.44  0.75  1.0
  Fe  Fe13  1  0.75  0.75  0.75  1.0
  Fe  Fe14  1  0.44  0.75  0.44  1.0
  Fe  Fe15  1  0.75  0.44  0.44  1.0
  Si  Si16  1  0.0  0.0  0.0  1.0
  Si  Si17  1  0.0  0.86  0.86  1.0
  Si  Si18  1  0.73  0.86  0.86  1.0
  Si  Si19  1  0.86  0.0  0.86  1.0
  Si  Si20  1  0.86  0.73  0.86  1.0
  Si  Si21  1  0.86  0.86  0.0  1.0
  Si  Si22  1  0.86  0.86  0.73  1.0

data_Zr6Fe16Si7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   19.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr6Fe16Si7
_chemical_formula_sum   'Zr18 Fe48 Si21'
_cell_volume   1127.27
_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
  Zr  Zr0  9  0.09  0.55  0.82  1.0
  Zr  Zr1  9  0.21  0.43  0.06  1.0
  Fe  Fe2  9  0.02  0.04  0.65  1.0
  Fe  Fe3  9  0.04  0.02  0.9  1.0
  Fe  Fe4  9  0.1  0.21  0.46  1.0
  Fe  Fe5  9  0.21  0.1  0.08  1.0
  Fe  Fe6  3  0.0  0.0  0.25  1.0
  Fe  Fe7  3  0.0  0.0  0.29  1.0
  Fe  Fe8  3  0.0  0.0  0.61  1.0
  Fe  Fe9  3  0.0  0.0  0.94  1.0
  Si  Si10  9  0.05  0.09  0.09  1.0
  Si  Si11  9  0.09  0.05  0.18  1.0
  Si  Si12  3  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Zr Zr Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si