data_LaY2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   9.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY2Fe
_chemical_formula_sum   'La1 Y2 Fe1'
_cell_volume   109.33
_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  0.72  0.72  0.28  1.0
  Y  Y2  1  0.0  0.0  0.08  1.0
  Y  Y3  1  0.72  0.72  0.95  1.0
  Fe  Fe0  1  0.0  0.0  0.58  1.0

data_LaY2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   9.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaY2Fe
_chemical_formula_sum   'La2 Y4 Fe2'
_cell_volume   218.66
_cell_formula_units_Z   2
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  0.22  0.5  0.28  1.0
  Y  Y1  2  0.0  0.0  0.08  1.0
  Y  Y2  2  0.22  0.5  0.95  1.0
  Fe  Fe3  2  0.0  0.0  0.58  1.0

La Y Y Fe
La Y Y Fe 0 1 + + o 0 3 + + o 0 3 + o o 0 3 o + o 1 2 - - - 2 3 + + o 3 3 + o o 3 3 o + o 
LaY2Fe crystallizes in the monoclinic Cm space group. La(1) is bonded in a distorted bent 120 degrees geometry to one Y(1) and three equivalent Fe(1) atoms. The La(1)-Y(1) bond length is 2.30 Å. There is one shorter (3.05 Å) and two longer (3.80 Å) La(1)-Fe(1) bond lengths. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted L-shaped geometry to one La(1) and one Y(2) atom. The Y(1)-Y(2) bond length is 1.83 Å. In the second Y site, Y(2) is bonded in a distorted single-bond geometry to one Y(1) and one Fe(1) atom. The Y(2)-Fe(1) bond length is 3.74 Å. Fe(1) is bonded in a 8-coordinate geometry to three equivalent La(1), one Y(2), and four equivalent Fe(1) atoms. All Fe(1)-Fe(1) bond lengths are 3.43 Å.