data_NaAl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   6.23
_cell_angle_alpha   97.26
_cell_angle_beta   97.26
_cell_angle_gamma   38.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAl2Ni
_chemical_formula_sum   'Na1 Al2 Ni1'
_cell_volume   71.87
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.1  0.0  0.04  1.0
  Al  Al1  1  0.29  0.0  0.14  1.0
  Ni  Ni3  1  0.69  0.0  0.09  1.0

data_NaAl2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.35
_cell_length_c   6.23
_cell_angle_alpha   97.26
_cell_angle_beta   90.0
_cell_angle_gamma   109.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAl2Ni
_chemical_formula_sum   'Na1 Al2 Ni1'
_cell_volume   71.87
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.71  0.86  1.0
  Al  Al2  1  0.0  0.9  0.96  1.0
  Ni  Ni3  1  0.0  0.31  0.91  1.0

Na Al Al Ni
Na Al Al Ni 0 1 o o o 0 3 - o o 1 2 o o o 1 3 - o o 2 3 o o o 