data_[Zr6Fe18Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0823]
_cell_length_b [3.7666]
_cell_length_c [8.8833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrFe3Si2]
_chemical_formula_sum '[Zr6 Fe18 Si12]'
_cell_volume [482.7721]
_cell_formula_units_Z [6]
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
[
  Zr  Zr0  4  0.1599  0.0000  0.7187  1
  Zr  Zr1  2  0.0000  0.0000  0.0000  1
  Fe  Fe2  4  0.0430  0.0000  0.3597  1
  Fe  Fe3  4  0.1220  0.5000  0.2064  1
  Fe  Fe4  4  0.1781  0.5000  0.9773  1
  Fe  Fe5  4  0.2054  0.0000  0.3895  1
  Fe  Fe6  2  0.0000  0.5000  0.5000  1
  Si  Si7  4  0.0374  0.5000  0.7868  1
  Si  Si8  4  0.1449  0.5000  0.4761  1
  Si  Si9  4  0.1987  0.0000  0.1258  1
]