data_NaZn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZn2Fe
_chemical_formula_sum   'Na1 Zn2 Fe1'
_cell_volume   65.33
_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  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.51  0.51  0.28  1.0
  Zn  Zn3  1  0.51  0.51  0.9  1.0
  Fe  Fe0  1  0.0  0.0  0.59  1.0

data_NaZn2Fe
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   NaZn2Fe
_chemical_formula_sum   'Na1 Zn2 Fe1'
_cell_volume   65.33
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Zn  Zn1  1  0.5  0.5  0.28  1.0
  Zn  Zn2  1  0.5  0.5  0.9  1.0
  Fe  Fe3  1  0.0  0.0  0.59  1.0

Na Zn Zn Fe
Na Zn Zn Fe 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 3 o o - 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 1 2 o o - 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 3 + o o 3 3 o + o 
NaFeZn2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 4-coordinate geometry to one Fe(1), four equivalent Zn(1), and four equivalent Zn(2) atoms. The Na(1)-Fe(1) bond length is 2.92 Å. There are a spread of Na(1)-Zn(1) bond distances ranging from 2.93-2.98 Å. There are a spread of Na(1)-Zn(2) bond distances ranging from 2.21-2.27 Å. Fe(1) is bonded in a 13-coordinate geometry to one Na(1), four equivalent Fe(1), four equivalent Zn(1), and four equivalent Zn(2) atoms. All Fe(1)-Fe(1) bond lengths are 3.01 Å. There are a spread of Fe(1)-Zn(1) bond distances ranging from 3.06-3.10 Å. There are a spread of Fe(1)-Zn(2) bond distances ranging from 3.06-3.10 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 13-coordinate geometry to four equivalent Na(1), four equivalent Fe(1), one Zn(2), and four equivalent Zn(1) atoms. The Zn(1)-Zn(2) bond length is 2.74 Å. All Zn(1)-Zn(1) bond lengths are 3.01 Å. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to four equivalent Na(1), four equivalent Fe(1), and one Zn(1) atom.