data_LaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   14.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe
_chemical_formula_sum   'La4 Fe4'
_cell_volume   205.95
_cell_formula_units_Z   4
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  La4  1  0.0  0.31  0.21  1.0
  La  La5  1  1.0  0.15  0.78  1.0
  La  La6  1  1.0  0.15  0.65  1.0
  La  La7  1  0.0  0.31  0.08  1.0
  Fe  Fe0  1  0.0  0.0  0.15  1.0
  Fe  Fe1  1  0.0  0.0  0.72  1.0
  Fe  Fe2  1  0.0  0.31  0.72  1.0
  Fe  Fe3  1  1.0  0.15  0.15  1.0

data_LaFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   6.93
_cell_length_c   14.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaFe
_chemical_formula_sum   'La8 Fe8'
_cell_volume   411.9
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  La0  2  0.15  0.0  0.65  1.0
  La  La1  2  0.15  0.0  0.78  1.0
  La  La2  2  0.31  0.0  0.08  1.0
  La  La3  2  0.31  0.0  0.21  1.0
  Fe  Fe4  2  0.0  0.0  0.15  1.0
  Fe  Fe5  2  0.0  0.0  0.72  1.0
  Fe  Fe6  2  0.15  0.0  0.15  1.0
  Fe  Fe7  2  0.31  0.0  0.72  1.0

La La La La Fe Fe Fe Fe
LaFe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four LaFe clusters. La(1,4) is bonded in a single-bond geometry to one Fe(4) atom. The La(1,4)-Fe(4) bond length is 1.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(4) atom. The Fe(1)-Fe(4) bond length is 0.62 Å. In the second Fe site, Fe(4) is bonded in a trigonal planar geometry to two equivalent La(1,4) and one Fe(1) atom.