data_LaYFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYFe4
_chemical_formula_sum   'La1 Y1 Fe4'
_cell_volume   100.69
_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  La4  1  0.54  0.54  0.54  1.0
  Y  Y5  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.62  0.62  0.77  1.0
  Fe  Fe1  1  0.62  0.77  0.62  1.0
  Fe  Fe2  1  0.77  0.62  0.62  1.0
  Fe  Fe3  1  0.77  0.77  0.77  1.0

data_LaYFe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaYFe4
_chemical_formula_sum   'La3 Y3 Fe12'
_cell_volume   302.08
_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  0.46  1.0
  Y  Y1  3  0.0  0.0  0.0  1.0
  Fe  Fe2  9  0.05  0.1  0.33  1.0
  Fe  Fe3  3  0.0  0.0  0.23  1.0

La Y Fe Fe Fe Fe
La Y Fe Fe Fe Fe 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + o 0 1 + o + 0 1 o + + 1 5 - - - 1 5 - - o 1 5 o - - 1 5 - o - 1 4 - - o 1 4 - o - 1 3 - - o 1 3 o - - 1 2 - o - 1 2 o - - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
LaYFe4 crystallizes in the trigonal R3m space group. La(1) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Fe(2) atoms. All La(1)-Fe(1) bond lengths are 1.70 Å. All La(1)-Fe(2) bond lengths are 3.29 Å. Y(1) is bonded in a 7-coordinate geometry to one Fe(2) and six equivalent Fe(1) atoms. The Y(1)-Fe(2) bond length is 2.95 Å. All Y(1)-Fe(1) bond lengths are 2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded in a 7-coordinate geometry to three equivalent La(1), one Y(1), and three equivalent Fe(1) atoms. All Fe(2)-Fe(1) bond lengths are 1.39 Å. In the second Fe site, Fe(1) is bonded in a 2-coordinate geometry to one La(1), two equivalent Y(1), one Fe(2), and two equivalent Fe(1) atoms. Both Fe(1)-Fe(1) bond lengths are 0.80 Å.