data_[Zr9Fe24Si3]
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 [R3m]
_cell_length_a [4.9215]
_cell_length_b [4.9215]
_cell_length_c [23.9915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zr3Fe8Si]
_chemical_formula_sum '[Zr9 Fe24 Si3]'
_cell_volume [503.2512]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0041  1.0
  Zr  Zr1  3  0.0000  0.0000  0.4968  1.0
  Zr  Zr2  3  0.0000  0.0000  0.6246  1.0
  Fe  Fe3  9  0.1668  0.3335  0.3967  1.0
  Fe  Fe4  9  0.1676  0.3353  0.8945  1.0
  Fe  Fe5  3  0.0000  0.0000  0.3123  1.0
  Fe  Fe6  3  0.0000  0.0000  0.8120  1.0
  Si  Si7  3  0.0000  0.0000  0.1265  1.0
]