data_InFe4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFe4Mo
_chemical_formula_sum   'In1 Fe4 Mo1'
_cell_volume   79.55
_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
  In  In4  1  0.12  0.12  0.12  1.0
  Fe  Fe0  1  0.28  0.28  0.55  1.0
  Fe  Fe1  1  0.28  0.55  0.28  1.0
  Fe  Fe2  1  0.55  0.28  0.28  1.0
  Fe  Fe3  1  0.55  0.55  0.55  1.0
  Mo  Mo5  1  0.0  0.0  0.0  1.0

data_InFe4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InFe4Mo
_chemical_formula_sum   'In3 Fe12 Mo3'
_cell_volume   238.66
_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
  In  In0  3  0.0  0.0  0.88  1.0
  Fe  Fe1  9  0.09  0.18  0.63  1.0
  Fe  Fe2  3  0.0  0.0  0.45  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

In Fe Fe Fe Fe Mo
In Fe Fe Fe Fe Mo 0 5 o o o 1 3 o o o 1 2 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
MoFe4In crystallizes in the trigonal R3m space group. Mo(1) is bonded in a distorted single-bond geometry to three equivalent Fe(1), three equivalent Fe(2), and one In(1) atom. All Mo(1)-Fe(1) bond lengths are 2.06 Å. All Mo(1)-Fe(2) bond lengths are 3.10 Å. The Mo(1)-In(1) bond length is 1.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Mo(1), two equivalent Fe(1), and three equivalent Fe(2) atoms. Both Fe(1)-Fe(1) bond lengths are 1.33 Å. There is one shorter (2.31 Å) and two longer (3.05 Å) Fe(1)-Fe(2) bond lengths. In the second Fe site, Fe(2) is bonded in a 15-coordinate geometry to three equivalent Mo(1), nine equivalent Fe(1), and three equivalent In(1) atoms. All Fe(2)-In(1) bond lengths are 3.02 Å. In(1) is bonded in a single-bond geometry to one Mo(1) and three equivalent Fe(2) atoms.