data_CsIn3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsIn3Fe
_chemical_formula_sum   'Cs1 In3 Fe1'
_cell_volume   139.66
_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
  Cs  Cs0  1  0.59  0.59  0.59  1.0
  In  In2  1  0.0  0.59  0.0  1.0
  In  In3  1  0.0  0.0  0.59  1.0
  In  In4  1  0.59  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_CsIn3Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsIn3Fe
_chemical_formula_sum   'Cs3 In9 Fe3'
_cell_volume   418.99
_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
  Cs  Cs0  3  0.0  0.0  0.59  1.0
  In  In1  9  0.06  0.53  0.53  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0

Cs In In In Fe
Cs In In In Fe 0 4 + + + 0 2 + + o 0 1 + o + 0 3 o + + 1 4 o + o 2 4 o o + 3 4 + o o 
CsFeIn3 crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 3-coordinate geometry to three equivalent In(1) atoms. All Cs(1)-In(1) bond lengths are 2.98 Å. Fe(1) is bonded to six equivalent In(1) atoms to form distorted corner-sharing FeIn6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.11 Å) and three longer (3.08 Å) Fe(1)-In(1) bond lengths. In(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Fe(1) atoms.