data_[Fe6Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.3568]
_cell_length_b [20.9690]
_cell_length_c [4.3808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Fe3Mo2]
_chemical_formula_sum '[Fe6 Mo4]'
_cell_volume [376.4848]
_cell_formula_units_Z [2]
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  4  0.2379  0.4767  0.4685  1
  Fe  Fe1  2  0.0000  0.3577  0.2500  1
  Mo  Mo2  4  0.2990  0.4030  0.9475  1
]