data_Na3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Fe
_chemical_formula_sum   'Na3 Fe1'
_cell_volume   109.1
_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  Na1  1  0.69  0.69  0.69  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Na  Na3  1  0.9  0.9  0.9  1.0
  Fe  Fe0  1  0.79  0.79  0.79  1.0

data_Na3Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   13.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na3Fe
_chemical_formula_sum   'Na9 Fe3'
_cell_volume   327.3
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  -0.0  1.0
  Na  Na1  3  0.0  0.0  0.1  1.0
  Na  Na2  3  0.0  0.0  0.31  1.0
  Fe  Fe3  3  0.0  0.0  0.21  1.0

Na Na Na Fe
Na3Fe is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Na3Fe clusters. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a single-bond geometry to one Fe(1) atom. The Na(1)-Fe(1) bond length is 1.36 Å. In the second Na site, Na(3) is bonded in a distorted linear geometry to one Na(2) and one Fe(1) atom. The Na(3)-Na(2) bond length is 1.36 Å. The Na(3)-Fe(1) bond length is 1.36 Å. In the third Na site, Na(2) is bonded in a single-bond geometry to one Na(3) atom. Fe(1) is bonded in a linear geometry to one Na(1) and one Na(3) atom.