data_NaAlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   2.6
_cell_angle_alpha   97.94
_cell_angle_beta   97.94
_cell_angle_gamma   116.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAlFe2
_chemical_formula_sum   'Na1 Al1 Fe2'
_cell_volume   58.8
_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  Na3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.69  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.82  0.26  1.0
  Fe  Fe2  1  0.0  0.18  0.26  1.0

data_NaAlFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   116.68
_cell_angle_beta   97.94
_cell_angle_gamma   97.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAlFe2
_chemical_formula_sum   'Na1 Al1 Fe2'
_cell_volume   58.8
_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  0.69  0.0  1.0
  Fe  Fe2  1  0.26  0.0  0.18  1.0
  Fe  Fe3  1  0.26  0.0  0.82  1.0

Na Al Fe Fe
Na Al Fe Fe 0 3 o o o 0 2 o - o 0 1 - o o 1 3 + o o 