data_BaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe
_chemical_formula_sum   'Ba2 Fe2'
_cell_volume   97.7
_cell_formula_units_Z   2
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  0.66  0.66  0.66  1.0
  Ba  Ba1  1  0.48  0.48  0.48  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.83  0.83  0.83  1.0

data_BaFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaFe
_chemical_formula_sum   'Ba6 Fe6'
_cell_volume   293.1
_cell_formula_units_Z   6
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  0.34  1.0
  Ba  Ba1  3  0.0  0.0  0.52  1.0
  Fe  Fe2  3  0.0  0.0  -0.0  1.0
  Fe  Fe3  3  0.0  0.0  0.17  1.0

Ba Ba Fe Fe
Ba Ba Fe Fe 0 1 o o o 0 3 o o o 2 3 - - - 
BaFe crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Ba(2), one Fe(2), and three equivalent Fe(1) atoms. The Ba(1)-Ba(2) bond length is 2.18 Å. The Ba(1)-Fe(2) bond length is 2.18 Å. All Ba(1)-Fe(1) bond lengths are 2.99 Å. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Ba(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. All Ba(2)-Fe(1) bond lengths are 3.54 Å. All Ba(2)-Fe(2) bond lengths are 2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), three equivalent Ba(2), and one Fe(2) atom. The Fe(1)-Fe(2) bond length is 2.18 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Ba(1), three equivalent Ba(2), and one Fe(1) atom.