data_BaNaFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaFe4
_chemical_formula_sum   'Ba1 Na1 Fe4'
_cell_volume   109.86
_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
  Ba  Ba0  1  0.9  0.9  0.9  1.0
  Na  Na5  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.79  0.79  0.81  1.0
  Fe  Fe2  1  0.79  0.81  0.79  1.0
  Fe  Fe3  1  0.81  0.79  0.79  1.0
  Fe  Fe4  1  0.81  0.81  0.81  1.0

data_BaNaFe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   13.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNaFe4
_chemical_formula_sum   'Ba3 Na3 Fe12'
_cell_volume   329.57
_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
  Ba  Ba0  3  0.0  0.0  0.1  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Fe  Fe2  9  0.01  0.02  0.2  1.0
  Fe  Fe3  3  0.0  0.0  0.19  1.0

Ba Na Fe Fe Fe Fe
NaBaFe(Fe)3 is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three iron molecules and three NaBaFe clusters. In each NaBaFe cluster, Na(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. The Na(1)-Ba(1) bond length is 1.31 Å. Ba(1) is bonded in a distorted single-bond geometry to one Na(1) and one Fe(2) atom. The Ba(1)-Fe(2) bond length is 1.15 Å. Fe(2) is bonded in a distorted single-bond geometry to one Ba(1) atom.