data_Zr5Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Al
_chemical_formula_sum   'Zr5 Al1'
_cell_volume   133.04
_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  Zr1  1  0.73  0.0  0.56  1.0
  Zr  Zr2  1  0.88  0.52  0.56  1.0
  Zr  Zr3  1  0.13  0.23  0.56  1.0
  Zr  Zr4  1  0.74  0.58  0.0  1.0
  Zr  Zr5  1  0.0  0.17  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Zr5Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.11
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Al
_chemical_formula_sum   'Zr5 Al1'
_cell_volume   133.04
_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  Zr0  1  0.0  0.0  0.17  1.0
  Zr  Zr1  1  0.0  0.74  0.58  1.0
  Zr  Zr2  1  0.56  0.13  0.23  1.0
  Zr  Zr3  1  0.56  0.73  0.0  1.0
  Zr  Zr4  1  0.56  0.88  0.52  1.0
  Al  Al5  1  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Zr Al
Zr Zr Zr Zr Zr Al 0 2 + o o 0 1 o o o 1 3 o o o 1 3 o o + 1 2 + o o 3 5 + + o 4 5 o o o 