data_[Zr4Al4Si4]
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 [C2/m]
_cell_length_a [9.8069]
_cell_length_b [3.8838]
_cell_length_c [6.6275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrAlSi]
_chemical_formula_sum '[Zr4 Al4 Si4]'
_cell_volume [205.4007]
_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  0.0706  0.0000  0.8227  1.0
  Al  Al1  4  0.1626  0.5000  0.5852  1.0
  Si  Si2  4  0.1439  0.5000  0.1772  1.0
]