data_[Zr4Al2Si2]
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-1]
_cell_length_a [5.4346]
_cell_length_b [5.4548]
_cell_length_c [5.4596]
_cell_angle_alpha [89.1161]
_cell_angle_beta [75.3443]
_cell_angle_gamma [74.9632]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr2AlSi]
_chemical_formula_sum '[Zr4 Al2 Si2]'
_cell_volume [151.0015]
_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  0.2080  0.4496  0.2020  1.0
  Zr  Zr1  2  0.2190  0.9460  0.6919  1.0
  Al  Al2  2  0.3383  0.9136  0.1638  1.0
  Si  Si3  2  0.3424  0.4162  0.6662  1.0
]