data_[Zr12Al12Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [6.7651]
_cell_length_b [13.6715]
_cell_length_c [6.8653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [ZrAlSi]
_chemical_formula_sum '[Zr12 Al12 Si12]'
_cell_volume [634.9639]
_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  0.2500  0.2305  0.1530  1
  Zr  Zr1  4  0.2500  0.3384  0.6732  1
  Zr  Zr2  4  0.2500  0.4643  0.1543  1
  Al  Al3  8  0.0549  0.1606  0.4837  1
  Al  Al4  4  0.2500  0.0329  0.0420  1
  Si  Si5  8  0.0341  0.1565  0.8474  1
  Si  Si6  4  0.0000  0.0000  0.3151  1
]