data_ZrAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2
_chemical_formula_sum   'Zr2 Al4'
_cell_volume   157.5
_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  0.0  1.0
  Zr  Zr5  1  0.77  0.77  0.57  1.0
  Al  Al0  1  0.9  0.9  0.0  1.0
  Al  Al1  1  0.64  0.64  0.0  1.0
  Al  Al2  1  0.66  0.87  0.57  1.0
  Al  Al3  1  0.87  0.66  0.57  1.0

data_ZrAl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrAl2
_chemical_formula_sum   'Zr4 Al8'
_cell_volume   314.99
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.27  0.5  0.57  1.0
  Al  Al2  4  0.27  0.4  0.57  1.0
  Al  Al3  2  0.14  0.5  0.0  1.0
  Al  Al4  2  0.4  0.5  0.0  1.0

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