data_[Zr12Al6Si24]
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 [R-3m]
_cell_length_a [3.8064]
_cell_length_b [3.8064]
_cell_length_c [62.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr2AlSi4]
_chemical_formula_sum '[Zr12 Al6 Si24]'
_cell_volume [785.9605]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.3710  1
  Zr  Zr1  6  0.0000  0.0000  0.7528  1
  Al  Al2  6  0.0000  0.0000  0.1294  1
  Si  Si3  6  0.0000  0.0000  0.0618  1
  Si  Si4  6  0.0000  0.0000  0.3251  1
  Si  Si5  6  0.0000  0.0000  0.4451  1
  Si  Si6  6  0.0000  0.0000  0.8258  1
]