data_[Fe2Mo2]
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 [P-1]
_cell_length_a [2.6761]
_cell_length_b [4.4914]
_cell_length_c [5.0158]
_cell_angle_alpha [113.7088]
_cell_angle_beta [105.1343]
_cell_angle_gamma [91.8146]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeMo]
_chemical_formula_sum '[Fe2 Mo2]'
_cell_volume [52.6440]
_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  2  0.3782  0.1816  0.2142  1
  Mo  Mo1  2  0.0827  0.2962  0.7192  1
]