data_BaIn4Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn4Fe
_chemical_formula_sum   'Ba1 In4 Fe1'
_cell_volume   160.04
_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
  Ba  Ba0  1  0.46  0.46  0.46  1.0
  In  In2  1  0.39  0.39  0.23  1.0
  In  In3  1  0.39  0.23  0.39  1.0
  In  In4  1  0.23  0.39  0.39  1.0
  In  In5  1  0.23  0.23  0.23  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_BaIn4Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   14.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaIn4Fe
_chemical_formula_sum   'Ba3 In12 Fe3'
_cell_volume   480.12
_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
  Ba  Ba0  3  0.0  0.0  0.54  1.0
  In  In1  9  0.11  0.06  0.66  1.0
  In  In2  3  0.0  0.0  0.77  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0

Ba In In In In Fe
BaFeIn4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 6-coordinate geometry to three equivalent In(1) and three equivalent In(2) atoms. All Ba(1)-In(1) bond lengths are 1.98 Å. All Ba(1)-In(2) bond lengths are 3.80 Å. Fe(1) is bonded in a 7-coordinate geometry to one In(2) and six equivalent In(1) atoms. The Fe(1)-In(2) bond length is 3.38 Å. All Fe(1)-In(1) bond lengths are 3.27 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Fe(1), one In(2), and two equivalent In(1) atoms. The In(1)-In(2) bond length is 1.75 Å. Both In(1)-In(1) bond lengths are 1.01 Å. In the second In site, In(2) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Fe(1), and three equivalent In(1) atoms.