data_[Zr2Nb2Cl8]
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 [P2_1/m]
_cell_length_a [12.0334]
_cell_length_b [3.4051]
_cell_length_c [18.7818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrNbCl4]
_chemical_formula_sum '[Zr2 Nb2 Cl8]'
_cell_volume [769.5796]
_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  0.1574  0.7500  0.4956  1
  Nb  Nb1  2  0.3501  0.2500  0.5039  1
  Cl  Cl2  2  0.0407  0.2500  0.5778  1
  Cl  Cl3  2  0.2160  0.2500  0.3993  1
  Cl  Cl4  2  0.2971  0.7500  0.5976  1
  Cl  Cl5  2  0.4588  0.7500  0.4237  1
]