data_Ba3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   10.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Fe
_chemical_formula_sum   'Ba3 Fe1'
_cell_volume   165.56
_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  0.75  0.0  0.99  1.0
  Ba  Ba1  1  0.0  0.0  0.4  1.0
  Ba  Ba2  1  0.75  0.0  0.8  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

data_Ba3Fe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   10.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba3Fe
_chemical_formula_sum   'Ba3 Fe1'
_cell_volume   165.57
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.4  1.0
  Ba  Ba1  1  0.75  0.0  0.8  1.0
  Ba  Ba2  1  0.75  0.0  0.99  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Ba Ba Ba Fe
Ba3Fe crystallizes in the monoclinic Pm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Ba(3) and one Fe(1) atom. The Ba(1)-Ba(3) bond length is 2.08 Å. The Ba(1)-Fe(1) bond length is 0.98 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Ba(3), four equivalent Ba(2), and one Fe(1) atom. The Ba(2)-Ba(3) bond length is 4.46 Å. All Ba(2)-Ba(2) bond lengths are 3.92 Å. The Ba(2)-Fe(1) bond length is 4.28 Å. In the third Ba site, Ba(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), and one Fe(1) atom. The Ba(3)-Fe(1) bond length is 2.37 Å. Fe(1) is bonded in a single-bond geometry to one Ba(1), one Ba(2), and one Ba(3) atom.