data_In2FeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65
_cell_length_b   7.65
_cell_length_c   7.65
_cell_angle_alpha   153.35
_cell_angle_beta   153.35
_cell_angle_gamma   38.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2FeMo2
_chemical_formula_sum   'In2 Fe1 Mo2'
_cell_volume   89.83
_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  In1  1  0.0  0.0  0.5  1.0
  In  In2  1  0.0  0.0  0.96  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.76  0.61  1.0
  Mo  Mo4  1  0.76  0.0  0.61  1.0

data_In2FeMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   109.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   In2FeMo2
_chemical_formula_sum   'In4 Fe2 Mo4'
_cell_volume   179.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  In0  2  0.0  0.5  0.5  1.0
  In  In1  2  0.46  0.5  0.96  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  4  0.23  0.38  0.85  1.0

In In Fe Mo Mo
In In Fe Mo Mo 0 4 - o o 0 3 o - o 1 2 o o + 1 3 o - o 1 4 - o o 3 4 - + o 