data_[Nb2Sn2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Sn  1.9600  1.4500  0.8300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2989]
_cell_length_b [6.6473]
_cell_length_c [5.4888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbSnF6]
_chemical_formula_sum '[Nb2 Sn2 F12]'
_cell_volume [280.0042]
_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  2  0.0000  0.0000  0.0000  1
  Sn  Sn1  2  0.0000  0.5000  0.5000  1
  F  F2  8  0.0655  0.2190  0.2754  1
  F  F3  4  0.2446  0.5000  0.9315  1
]