data_Er4Ga12Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   7.38
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4Ga12Fe
_chemical_formula_sum   'Er4 Ga12 Fe1'
_cell_volume   308.92
_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
  Er  Er0  1  0.13  0.13  0.87  1.0
  Er  Er1  1  0.13  0.87  0.13  1.0
  Er  Er2  1  0.13  0.13  0.13  1.0
  Er  Er3  1  0.87  0.13  0.13  1.0
  Ga  Ga5  1  0.4  0.0  0.0  1.0
  Ga  Ga6  1  0.12  0.0  0.0  1.0
  Ga  Ga7  1  0.0  0.26  0.13  1.0
  Ga  Ga8  1  0.0  0.13  0.26  1.0
  Ga  Ga9  1  0.0  0.0  0.12  1.0
  Ga  Ga10  1  0.0  0.12  0.0  1.0
  Ga  Ga11  1  0.13  0.0  0.26  1.0
  Ga  Ga12  1  0.13  0.26  0.0  1.0
  Ga  Ga13  1  0.0  0.0  0.4  1.0
  Ga  Ga14  1  0.0  0.4  0.0  1.0
  Ga  Ga15  1  0.26  0.13  0.0  1.0
  Ga  Ga16  1  0.26  0.0  0.13  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0

data_Er4Ga12Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.05
_cell_length_b   12.05
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Er4Ga12Fe
_chemical_formula_sum   'Er12 Ga36 Fe3'
_cell_volume   926.77
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Er  Er0  9  0.09  0.17  0.04  1.0
  Er  Er1  3  0.0  0.0  0.13  1.0
  Ga  Ga2  18  0.0  0.13  0.13  1.0
  Ga  Ga3  9  0.08  0.04  0.04  1.0
  Ga  Ga4  9  0.2  0.4  0.8  1.0
  Fe  Fe5  3  0.0  0.0  0.0  1.0

Er Er Er Er Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Fe
Er4FeGa12 crystallizes in the trigonal R3m space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a distorted L-shaped geometry to one Ga(1) and two equivalent Ga(3) atoms. The Er(1)-Ga(1) bond length is 2.97 Å. Both Er(1)-Ga(3) bond lengths are 1.10 Å. In the second Er site, Er(2) is bonded in a 4-coordinate geometry to one Fe(1) and three equivalent Ga(2) atoms. The Er(2)-Fe(1) bond length is 0.95 Å. All Er(2)-Ga(2) bond lengths are 1.05 Å. Fe(1) is bonded in a single-bond geometry to one Er(2) atom. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 3-coordinate geometry to one Er(1) and two equivalent Ga(3) atoms. Both Ga(1)-Ga(3) bond lengths are 1.64 Å. In the second Ga site, Ga(2) is bonded in a distorted single-bond geometry to one Er(2) and two equivalent Ga(3) atoms. Both Ga(2)-Ga(3) bond lengths are 1.16 Å. In the third Ga site, Ga(3) is bonded in a distorted L-shaped geometry to one Er(1), one Ga(1), and one Ga(2) atom.