data_[Fe8Si8Mo8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.6585]
_cell_length_b [4.8884]
_cell_length_c [8.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [FeSiMo]
_chemical_formula_sum '[Fe8 Si8 Mo8]'
_cell_volume [300.7754]
_cell_formula_units_Z [8]
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  0.0000  0.2389  0.4112  1
  Fe  Fe1  2  0.0000  0.0000  0.1695  1
  Fe  Fe2  2  0.5000  0.0000  0.8519  1
  Si  Si3  4  0.2380  0.0000  0.9884  1
  Si  Si4  4  0.5000  0.2402  0.5966  1
  Mo  Mo5  4  0.1816  0.0000  0.6620  1
  Mo  Mo6  4  0.3110  0.0000  0.3311  1
]