data_BaZn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZn2Fe
_chemical_formula_sum   'Ba1 Zn2 Fe1'
_cell_volume   92.29
_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  0.79  0.79  0.79  1.0
  Zn  Zn2  1  0.38  0.38  0.38  1.0
  Zn  Zn3  1  0.59  0.59  0.59  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_BaZn2Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZn2Fe
_chemical_formula_sum   'Ba3 Zn6 Fe3'
_cell_volume   276.86
_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  0.21  1.0
  Zn  Zn1  3  0.0  0.0  0.41  1.0
  Zn  Zn2  3  0.0  0.0  0.62  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0

Ba Zn Zn Fe
Ba Zn Zn Fe 0 3 + o + 0 3 o + + 0 3 + + o 0 3 + + + 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 o o + 0 1 o + o 0 1 + o o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o + + 2 3 + o + 2 3 + + o 
BaFeZn2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to one Fe(1), one Zn(2), and three equivalent Zn(1) atoms. The Ba(1)-Fe(1) bond length is 2.57 Å. The Ba(1)-Zn(2) bond length is 2.57 Å. All Ba(1)-Zn(1) bond lengths are 3.09 Å. Fe(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Zn(1) atoms. All Fe(1)-Zn(1) bond lengths are 2.99 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent Ba(1), three equivalent Fe(1), and one Zn(2) atom to form distorted edge-sharing ZnBa3ZnFe3 hexagonal pyramids. The Zn(1)-Zn(2) bond length is 2.57 Å. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Zn(1) atom.