data_[Zr12Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.4052]
_cell_length_b [13.6826]
_cell_length_c [5.0640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [ZrSi]
_chemical_formula_sum '[Zr12 Si12]'
_cell_volume [443.8116]
_cell_formula_units_Z [12]
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  0.1093  0.1611  0.7500  1
  Zr  Zr1  4  0.3524  0.6490  0.7500  1
  Zr  Zr2  4  0.3863  0.1467  0.2500  1
  Si  Si3  4  0.0736  0.0157  0.2500  1
  Si  Si4  4  0.1369  0.6691  0.2500  1
  Si  Si5  4  0.3374  0.0006  0.7500  1
]