data_[Nb1Zn1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Zn  1.6500  1.3500  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.4021]
_cell_length_b [6.4021]
_cell_length_c [17.7974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [NbZnCl6]
_chemical_formula_sum '[Nb1 Zn1 Cl6]'
_cell_volume [631.7285]
_cell_formula_units_Z [1]
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
[
  Nb  Nb0  1  0.3333  0.6667  0.5000  1
  Zn  Zn1  1  0.0000  0.0000  0.5000  1
  Cl  Cl2  6  0.0389  0.3404  0.5786  1
]