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 [7.4962]
_cell_length_b [4.8116]
_cell_length_c [8.3080]
_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 [299.6546]
_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  0.2436  0.4121  1.0
  Fe  Fe1  4  0.2567  0.0000  0.0014  1.0
  Si  Si2  4  0.5000  0.2476  0.5853  1.0
  Si  Si3  2  0.0000  0.0000  0.1665  1.0
  Si  Si4  2  0.5000  0.0000  0.8330  1.0
  Mo  Mo5  4  0.1908  0.0000  0.6674  1.0
  Mo  Mo6  4  0.3213  0.0000  0.3341  1.0
]