data_[Zr2Al4Cl2]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7027]
_cell_length_b [3.0609]
_cell_length_c [5.1814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrAl2Cl]
_chemical_formula_sum '[Zr2 Al4 Cl2]'
_cell_volume [163.2254]
_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  0.2254  0.0000  0.8011  1
  Al  Al1  2  0.2545  0.5000  0.2936  1
  Al  Al2  2  0.4687  0.5000  0.9255  1
  Cl  Cl3  2  0.0514  0.5000  0.4798  1
]