data_YGa4Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YGa4Fe
_chemical_formula_sum   'Y1 Ga4 Fe1'
_cell_volume   104.02
_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
  Y  Y5  1  0.6  0.6  0.6  1.0
  Ga  Ga1  1  0.67  0.67  0.8  1.0
  Ga  Ga2  1  0.67  0.8  0.67  1.0
  Ga  Ga3  1  0.8  0.67  0.67  1.0
  Ga  Ga4  1  0.8  0.8  0.8  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_YGa4Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   12.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YGa4Fe
_chemical_formula_sum   'Y3 Ga12 Fe3'
_cell_volume   312.07
_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
  Y  Y0  3  0.0  0.0  0.4  1.0
  Ga  Ga1  9  0.04  0.09  0.29  1.0
  Ga  Ga2  3  0.0  0.0  0.2  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0

Y Ga Ga Ga Ga Fe
Y Ga Ga Ga Ga Fe 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + o 0 5 + o + 0 5 o + + 1 3 o o o 1 2 o o o 1 4 o o o 1 5 + + o 1 5 + o + 1 5 o + + 2 3 o o o 2 4 o o o 2 5 + + o 2 5 + o + 2 5 o + + 3 4 o o o 3 5 + + o 3 5 o + + 3 5 + o + 4 5 + + + 4 5 + + o 4 5 o + + 4 5 + o + 
YFeGa4 crystallizes in the trigonal R3m space group. Y(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1), three equivalent Ga(1), and three equivalent Ga(2) atoms. All Y(1)-Fe(1) bond lengths are 3.17 Å. All Y(1)-Ga(1) bond lengths are 1.50 Å. All Y(1)-Ga(2) bond lengths are 3.51 Å. Fe(1) is bonded in a 10-coordinate geometry to three equivalent Y(1), one Ga(2), and six equivalent Ga(1) atoms. The Fe(1)-Ga(2) bond length is 2.62 Å. All Fe(1)-Ga(1) bond lengths are 2.93 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 2-coordinate geometry to one Y(1), two equivalent Fe(1), one Ga(2), and two equivalent Ga(1) atoms. The Ga(1)-Ga(2) bond length is 1.18 Å. Both Ga(1)-Ga(1) bond lengths are 0.68 Å. In the second Ga site, Ga(2) is bonded in a 7-coordinate geometry to three equivalent Y(1), one Fe(1), and three equivalent Ga(1) atoms.