data_ZrAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   110.41
_cell_angle_beta   110.41
_cell_angle_gamma   107.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2
_chemical_formula_sum   'Zr2 Al4'
_cell_volume   137.51
_cell_formula_units_Z   2
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  Zr4  1  0.0  0.0  0.99  1.0
  Zr  Zr5  1  0.0  0.0  0.66  1.0
  Al  Al0  1  0.65  0.56  0.0  1.0
  Al  Al1  1  0.56  0.65  0.33  1.0
  Al  Al2  1  0.65  0.44  0.33  1.0
  Al  Al3  1  0.56  0.78  0.0  1.0

data_ZrAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   107.61
_cell_angle_beta   110.41
_cell_angle_gamma   110.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2
_chemical_formula_sum   'Zr2 Al4'
_cell_volume   137.51
_cell_formula_units_Z   2
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  0.66  0.66  0.66  1.0
  Zr  Zr1  1  0.99  0.99  0.99  1.0
  Al  Al2  1  0.0  0.44  0.22  1.0
  Al  Al3  1  0.0  0.35  0.44  1.0
  Al  Al4  1  0.33  0.67  0.89  1.0
  Al  Al5  1  0.33  0.77  0.67  1.0

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