data_[Zr4Al2Si8]
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 [P2_1/m]
_cell_length_a [7.5209]
_cell_length_b [3.6949]
_cell_length_c [8.5482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zr2AlSi4]
_chemical_formula_sum '[Zr4 Al2 Si8]'
_cell_volume [237.4220]
_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  2  0.1504  0.7500  0.7482  1
  Zr  Zr1  2  0.3878  0.2500  0.2475  1
  Al  Al2  2  0.1220  0.7500  0.2404  1
  Si  Si3  2  0.1206  0.2500  0.0078  1
  Si  Si4  2  0.1282  0.2500  0.4986  1
  Si  Si5  2  0.3800  0.7500  0.4985  1
  Si  Si6  2  0.4175  0.2500  0.9111  1
]