data_LaYFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYFe
_chemical_formula_sum   'La1 Y1 Fe1'
_cell_volume   78.67
_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  0.7  0.7  0.7  1.0
  Y  Y2  1  0.4  0.4  0.4  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_LaYFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaYFe
_chemical_formula_sum   'La3 Y3 Fe3'
_cell_volume   236.01
_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  3  0.0  0.0  0.3  1.0
  Y  Y1  3  0.0  0.0  0.6  1.0
  Fe  Fe2  3  0.0  0.0  1.0  1.0

La Y Fe
LaYFe is half-Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded to four equivalent Y(1) and four equivalent Fe(1) atoms to form distorted LaY4Fe4 hexagonal bipyramids that share corners with six equivalent Y(1)La4Fe3 hexagonal pyramids, corners with six equivalent Fe(1)La4Y3 hexagonal pyramids, edges with twelve equivalent La(1)Y4Fe4 hexagonal bipyramids, edges with three equivalent Y(1)La4Fe3 hexagonal pyramids, and edges with three equivalent Fe(1)La4Y3 hexagonal pyramids. There are three shorter (2.81 Å) and one longer (3.53 Å) La(1)-Y(1) bond length. There are three shorter (2.81 Å) and one longer (3.53 Å) La(1)-Fe(1) bond length. Y(1) is bonded to four equivalent La(1) and three equivalent Fe(1) atoms to form distorted YLa4Fe3 hexagonal pyramids that share corners with six equivalent La(1)Y4Fe4 hexagonal bipyramids, corners with four equivalent Fe(1)La4Y3 hexagonal pyramids, corners with six equivalent Y(1)La4Fe3 hexagonal pyramids, edges with three equivalent La(1)Y4Fe4 hexagonal bipyramids, edges with six equivalent Y(1)La4Fe3 hexagonal pyramids, and edges with six equivalent Fe(1)La4Y3 hexagonal pyramids. All Y(1)-Fe(1) bond lengths are 2.89 Å. Fe(1) is bonded to four equivalent La(1) and three equivalent Y(1) atoms to form distorted FeLa4Y3 hexagonal pyramids that share corners with six equivalent La(1)Y4Fe4 hexagonal bipyramids, corners with four equivalent Y(1)La4Fe3 hexagonal pyramids, corners with six equivalent Fe(1)La4Y3 hexagonal pyramids, edges with three equivalent La(1)Y4Fe4 hexagonal bipyramids, edges with six equivalent Y(1)La4Fe3 hexagonal pyramids, and edges with six equivalent Fe(1)La4Y3 hexagonal pyramids.