data_[Zr4Al2Si6]
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 [P-3m1]
_cell_length_a [6.1006]
_cell_length_b [6.1006]
_cell_length_c [6.6363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Zr2AlSi3]
_chemical_formula_sum '[Zr4 Al2 Si6]'
_cell_volume [213.8960]
_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  3  0.0000  0.5000  0.0000  1
  Zr  Zr1  1  0.0000  0.0000  0.0000  1
  Al  Al2  2  0.3333  0.6667  0.3651  1
  Si  Si3  6  0.1556  0.3112  0.6589  1
]