data_[Zr2Zn22Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3009]
_cell_length_b [12.3631]
_cell_length_c [6.5991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrZn11Si]
_chemical_formula_sum '[Zr2 Zn22 Si2]'
_cell_volume [398.7851]
_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  0.0000  1
  Zn  Zn1  8  0.1029  0.3938  0.2117  1
  Zn  Zn2  8  0.1742  0.8241  0.3521  1
  Zn  Zn3  4  0.2500  0.2500  0.0000  1
  Zn  Zn4  2  0.0000  0.5000  0.5000  1
  Si  Si5  2  0.0000  0.0000  0.5000  1
]