data_[Zr4Nb12Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Nb  1.6000  1.4500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.7623]
_cell_length_b [9.1778]
_cell_length_c [11.9850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Zr(NbCl3)3]
_chemical_formula_sum '[Zr4 Nb12 Cl36]'
_cell_volume [1472.1067]
_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  0.2547  0.2033  0.9909  1
  Nb  Nb1  4  0.0272  0.1521  0.1584  1
  Nb  Nb2  4  0.4529  0.4248  0.8101  1
  Nb  Nb3  4  0.4643  0.1593  0.7653  1
  Cl  Cl4  4  0.0473  0.2479  0.4809  1
  Cl  Cl5  4  0.1118  0.3593  0.9209  1
  Cl  Cl6  4  0.1237  0.0124  0.8404  1
  Cl  Cl7  4  0.1334  0.3561  0.2713  1
  Cl  Cl8  4  0.2045  0.0879  0.1398  1
  Cl  Cl9  4  0.3040  0.2531  0.8013  1
  Cl  Cl10  4  0.3609  0.3875  0.1336  1
  Cl  Cl11  4  0.3846  0.0082  0.5656  1
  Cl  Cl12  4  0.4130  0.3610  0.4436  1
]