data_[Zr2Fe2Si6]
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 [I4mm]
_cell_length_a [3.9514]
_cell_length_b [3.9514]
_cell_length_c [9.4877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [ZrFeSi3]
_chemical_formula_sum '[Zr2 Fe2 Si6]'
_cell_volume [148.1377]
_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  2  0.0000  0.0000  0.4244  1
  Fe  Fe1  2  0.0000  0.0000  0.7636  1
  Si  Si2  4  0.0000  0.5000  0.1629  1
  Si  Si3  2  0.0000  0.0000  0.9911  1
]