data_ZrNbAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   131.59
_cell_angle_beta   131.59
_cell_angle_gamma   70.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbAl2
_chemical_formula_sum   'Zr1 Nb1 Al2'
_cell_volume   71.76
_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  Zr3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.0  0.0  0.14  1.0
  Al  Al0  1  0.08  0.0  0.07  1.0
  Al  Al1  1  0.0  0.08  0.07  1.0

data_ZrNbAl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   125.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrNbAl2
_chemical_formula_sum   'Zr2 Nb2 Al4'
_cell_volume   143.52
_cell_formula_units_Z   2
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
  Nb  Nb1  2  0.0  0.0  0.14  1.0
  Al  Al2  4  0.46  0.54  0.99  1.0

Zr Nb Al Al
Zr Nb Al Al 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 