data_Zr17Al12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.13
_cell_length_b   9.13
_cell_length_c   9.13
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr17Al12
_chemical_formula_sum   'Zr17 Al12'
_cell_volume   584.95
_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  Zr12  1  0.48  0.75  0.48  1.0
  Zr  Zr13  1  0.79  0.48  0.79  1.0
  Zr  Zr14  1  0.48  0.79  0.52  1.0
  Zr  Zr15  1  0.52  0.79  0.48  1.0
  Zr  Zr16  1  0.48  0.52  0.79  1.0
  Zr  Zr17  1  0.52  0.48  0.79  1.0
  Zr  Zr18  1  0.79  0.79  0.48  1.0
  Zr  Zr19  1  0.48  0.48  0.75  1.0
  Zr  Zr20  1  0.79  0.52  0.48  1.0
  Zr  Zr21  1  0.79  0.48  0.52  1.0
  Zr  Zr22  1  0.75  0.48  0.48  1.0
  Zr  Zr23  1  0.48  0.79  0.79  1.0
  Zr  Zr24  1  0.79  0.21  0.79  1.0
  Zr  Zr25  1  0.48  0.48  0.48  1.0
  Zr  Zr26  1  0.79  0.79  0.21  1.0
  Zr  Zr27  1  0.21  0.79  0.79  1.0
  Zr  Zr28  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.33  0.66  0.33  1.0
  Al  Al1  1  0.94  0.92  0.94  1.0
  Al  Al2  1  0.06  0.61  0.94  1.0
  Al  Al3  1  0.94  0.61  0.06  1.0
  Al  Al4  1  0.06  0.94  0.61  1.0
  Al  Al5  1  0.94  0.06  0.61  1.0
  Al  Al6  1  0.94  0.94  0.92  1.0
  Al  Al7  1  0.33  0.33  0.66  1.0
  Al  Al8  1  0.61  0.94  0.06  1.0
  Al  Al9  1  0.61  0.06  0.94  1.0
  Al  Al10  1  0.66  0.33  0.33  1.0
  Al  Al11  1  0.92  0.94  0.94  1.0

data_Zr17Al12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.9
_cell_length_b   14.9
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr17Al12
_chemical_formula_sum   'Zr51 Al36'
_cell_volume   1754.84
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.19  0.07  0.6  1.0
  Zr  Zr1  9  0.1  0.21  0.69  1.0
  Zr  Zr2  9  0.18  0.09  0.57  1.0
  Zr  Zr3  9  0.19  0.39  0.6  1.0
  Zr  Zr4  3  0.0  0.0  0.0  1.0
  Zr  Zr5  3  0.0  0.0  0.48  1.0
  Al  Al6  18  0.07  0.26  0.87  1.0
  Al  Al7  9  0.01  0.01  0.94  1.0
  Al  Al8  9  0.22  0.11  0.44  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Al Al Al Al Al Al Al Al Al Al Al Al