data_Fe4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   99.1
_cell_angle_beta   99.1
_cell_angle_gamma   133.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4Mo
_chemical_formula_sum   'Fe4 Mo1'
_cell_volume   60.46
_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
  Fe  Fe0  1  0.14  0.46  0.0  1.0
  Fe  Fe1  1  0.55  0.78  0.78  1.0
  Fe  Fe2  1  0.78  0.45  0.78  1.0
  Fe  Fe3  1  0.36  0.14  0.0  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0

data_Fe4Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   80.9
_cell_angle_beta   66.57
_cell_angle_gamma   66.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4Mo
_chemical_formula_sum   'Fe4 Mo1'
_cell_volume   60.46
_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
  Fe  Fe0  1  0.14  0.0  0.23  1.0
  Fe  Fe1  1  0.46  0.0  0.68  1.0
  Fe  Fe2  1  0.67  0.78  0.32  1.0
  Fe  Fe3  1  0.99  0.78  0.77  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0

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