data_[Na4Zr2Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.9990]
_cell_length_b [4.7219]
_cell_length_c [6.8028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2ZrCl8]
_chemical_formula_sum '[Na4 Zr2 Cl16]'
_cell_volume [674.2085]
_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
[
  Na  Na0  4  0.1045  0.0000  0.5115  1
  Zr  Zr1  2  0.0000  0.5000  0.0000  1
  Cl  Cl2  4  0.0000  0.0000  0.2146  1
  Cl  Cl3  4  0.0948  0.5000  0.2477  1
  Cl  Cl4  4  0.0953  0.5000  0.7730  1
  Cl  Cl5  4  0.2425  0.0000  0.4764  1
]