data_[Fe16Re16Mo16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Re  1.9000  1.3500  0.7125
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [4.7578]
_cell_length_b [8.2752]
_cell_length_c [16.8254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [FeReMo]
_chemical_formula_sum '[Fe16 Re16 Mo16]'
_cell_volume [662.4462]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.1235  1.0
  Re  Re1  16  0.0000  0.1715  0.0000  1.0
  Mo  Mo2  16  0.0000  0.0000  0.4223  1.0
]