data_Na2FeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   4.8
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2FeCl
_chemical_formula_sum   'Na2 Fe1 Cl1'
_cell_volume   92.65
_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  0.4  0.72  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.77  0.4  0.0  1.0
  Cl  Cl0  1  0.77  0.0  0.72  1.0

data_Na2FeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.8
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2FeCl
_chemical_formula_sum   'Na2 Fe1 Cl1'
_cell_volume   92.65
_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
  Na  Na1  1  0.0  0.4  0.72  1.0
  Fe  Fe2  1  0.77  0.4  -0.0  1.0
  Cl  Cl3  1  0.77  0.0  0.72  1.0

Na Na Fe Cl
Na Na Fe Cl 0 2 - o + 1 3 - o - 
Na2FeCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na2FeCl cluster. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 2-coordinate geometry to one Fe(1) and one Cl(1) atom. The Na(1)-Fe(1) bond length is 1.71 Å. The Na(1)-Cl(1) bond length is 2.10 Å. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one Fe(1) and one Cl(1) atom. The Na(2)-Fe(1) bond length is 2.10 Å. The Na(2)-Cl(1) bond length is 1.71 Å. Fe(1) is bonded in a 2-coordinate geometry to one Na(1) and one Na(2) atom. Cl(1) is bonded in a 2-coordinate geometry to one Na(1) and one Na(2) atom.