data_Zr2NbAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   136.52
_cell_angle_beta   132.87
_cell_angle_gamma   66.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbAl
_chemical_formula_sum   'Zr2 Nb1 Al1'
_cell_volume   80.31
_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  Zr2  1  0.0  0.0  0.01  1.0
  Zr  Zr3  1  0.0  0.18  0.24  1.0
  Nb  Nb1  1  0.02  0.0  0.36  1.0
  Al  Al0  1  0.0  0.0  0.53  1.0

data_Zr2NbAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.36
_cell_length_c   5.45
_cell_angle_alpha   113.57
_cell_angle_beta   111.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbAl
_chemical_formula_sum   'Zr2 Nb1 Al1'
_cell_volume   80.31
_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  0.01  0.01  1.0
  Zr  Zr1  1  0.82  0.06  0.06  1.0
  Nb  Nb2  1  0.0  0.36  0.34  1.0
  Al  Al3  1  0.0  0.53  0.53  1.0

Zr Zr Nb Al