data_[Zr6Fe4Si8]
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 [9.9496]
_cell_length_b [3.9346]
_cell_length_c [7.5846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3(FeSi2)2]
_chemical_formula_sum '[Zr6 Fe4 Si8]'
_cell_volume [281.0711]
_cell_formula_units_Z [2]
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  0.1252  0.5000  0.6934  1.0
  Zr  Zr1  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  4  0.1876  0.5000  0.3634  1.0
  Si  Si3  4  0.0922  0.0000  0.4037  1.0
  Si  Si4  4  0.2150  0.5000  0.0765  1.0
]