data_La4ZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4ZrFe
_chemical_formula_sum   'La4 Zr1 Fe1'
_cell_volume   174.77
_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
  La  La1  1  0.32  0.56  0.56  1.0
  La  La2  1  0.56  0.56  0.32  1.0
  La  La3  1  0.56  0.32  0.56  1.0
  La  La4  1  0.32  0.32  0.32  1.0
  Zr  Zr5  1  0.66  0.66  0.66  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_La4ZrFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   15.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4ZrFe
_chemical_formula_sum   'La12 Zr3 Fe3'
_cell_volume   524.3
_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
  La  La0  9  0.16  0.08  0.52  1.0
  La  La1  3  0.0  0.0  0.68  1.0
  Zr  Zr2  3  0.0  0.0  0.34  1.0
  Fe  Fe3  3  0.0  0.0  1.0  1.0

La La La La Zr Fe
La4ZrFe crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 2-coordinate geometry to one La(2), two equivalent La(1), two equivalent Zr(1), and three equivalent Fe(1) atoms. The La(1)-La(2) bond length is 2.62 Å. Both La(1)-La(1) bond lengths are 1.51 Å. There is one shorter (2.88 Å) and one longer (3.64 Å) La(1)-Zr(1) bond length. There are two shorter (3.96 Å) and one longer (4.00 Å) La(1)-Fe(1) bond length. In the second La site, La(2) is bonded in a 9-coordinate geometry to three equivalent La(1), three equivalent Zr(1), and three equivalent Fe(1) atoms. All La(2)-Zr(1) bond lengths are 3.62 Å. All La(2)-Fe(1) bond lengths are 3.63 Å. Zr(1) is bonded to three equivalent La(2), six equivalent La(1), and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing ZrLa9Fe3 cuboctahedra. All Zr(1)-Fe(1) bond lengths are 3.63 Å. Fe(1) is bonded in a 15-coordinate geometry to three equivalent La(2), nine equivalent La(1), and three equivalent Zr(1) atoms.