data_[Zr8Al4Si4]
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 [Ima2]
_cell_length_a [5.2165]
_cell_length_b [10.5628]
_cell_length_c [5.6298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Zr2AlSi]
_chemical_formula_sum '[Zr8 Al4 Si4]'
_cell_volume [310.2063]
_cell_formula_units_Z [4]
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  0.1543  0.8133  1
  Zr  Zr1  4  0.2500  0.6342  0.5846  1
  Al  Al2  4  0.2500  0.5934  0.0876  1
  Si  Si3  4  0.2500  0.0934  0.2995  1
]