data_[Nb4H2F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7327]
_cell_length_b [5.5547]
_cell_length_c [5.5668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2HF8]
_chemical_formula_sum '[Nb4 H2 F16]'
_cell_volume [310.9492]
_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
[
  Nb  Nb0  4  0.2447  0.5000  0.4937  1
  H  H1  2  0.0000  0.0000  0.0000  1
  F  F2  8  0.1870  0.2443  0.7196  1
  F  F3  4  0.0677  0.5000  0.2615  1
  F  F4  4  0.0706  0.0000  0.2095  1
]