data_[Zr8N4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9398]
_cell_length_b [3.6568]
_cell_length_c [11.0832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2NCl3]
_chemical_formula_sum '[Zr8 N4 Cl12]'
_cell_volume [558.4007]
_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  0.0663  0.5000  0.4653  1
  Zr  Zr1  4  0.1375  0.0000  0.7902  1
  N  N2  4  0.1007  0.5000  0.6839  1
  Cl  Cl3  4  0.0324  0.0000  0.2579  1
  Cl  Cl4  4  0.1715  0.5000  0.0147  1
  Cl  Cl5  4  0.2088  0.0000  0.6130  1
]