data_La4VFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4VFe
_chemical_formula_sum   'La4 V1 Fe1'
_cell_volume   169.02
_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  0.3  0.3  0.48  1.0
  La  La2  1  0.3  0.48  0.3  1.0
  La  La3  1  0.48  0.3  0.3  1.0
  La  La4  1  0.48  0.48  0.48  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.19  0.19  0.19  1.0

data_La4VFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   15.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4VFe
_chemical_formula_sum   'La12 V3 Fe3'
_cell_volume   507.06
_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  0.06  0.12  0.64  1.0
  La  La1  3  0.0  0.0  0.52  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Fe  Fe3  3  0.0  0.0  0.81  1.0

La La La La V Fe
La La La La V Fe 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 o + o 1 5 o o o 2 3 o o o 2 4 + o o 2 5 o o o 4 5 o o o 
La4VFe crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), one V(1), and one Fe(1) atom. The La(1)-La(2) bond length is 2.00 Å. Both La(1)-La(1) bond lengths are 1.15 Å. The La(1)-V(1) bond length is 2.94 Å. The La(1)-Fe(1) bond length is 2.57 Å. In the second La site, La(2) is bonded in a 6-coordinate geometry to three equivalent La(1) and three equivalent Fe(1) atoms. All La(2)-Fe(1) bond lengths are 3.65 Å. V(1) is bonded in a trigonal pyramidal geometry to three equivalent La(1) and one Fe(1) atom. The V(1)-Fe(1) bond length is 2.95 Å. Fe(1) is bonded in a 7-coordinate geometry to three equivalent La(1), three equivalent La(2), and one V(1) atom.