data_LaV2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   2.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaV2Fe
_chemical_formula_sum   'La1 V2 Fe1'
_cell_volume   65.14
_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  0.44  0.0  0.0  1.0
  V  V2  1  0.22  0.63  0.4  1.0
  V  V3  1  0.22  0.37  0.4  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_LaV2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.89
_cell_length_c   5.33
_cell_angle_alpha   117.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaV2Fe
_chemical_formula_sum   'La1 V2 Fe1'
_cell_volume   65.14
_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  La0  1  0.0  0.0  0.44  1.0
  V  V1  1  0.4  0.37  0.59  1.0
  V  V2  1  0.4  0.63  0.85  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

La V V Fe
La V V Fe 0 1 o - - 0 1 o - o 0 3 o o o 1 2 o o o 2 3 o o + 2 3 o o o 
LaV2Fe crystallizes in the triclinic P1 space group. La(1) is bonded in a 4-coordinate geometry to two equivalent V(1) and two equivalent Fe(1) atoms. There is one shorter (1.97 Å) and one longer (2.32 Å) La(1)-V(1) bond length. There is one shorter (2.37 Å) and one longer (2.96 Å) La(1)-Fe(1) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to two equivalent La(1) and one V(2) atom. The V(1)-V(2) bond length is 1.38 Å. In the second V site, V(2) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Fe(1) atoms. There is one shorter (1.97 Å) and one longer (2.32 Å) V(2)-Fe(1) bond length. Fe(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent La(1) and two equivalent V(2) atoms.