data_[Nb2Hg4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Hg  2.0000  1.5000  1.2450
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.5134]
_cell_length_b [6.5134]
_cell_length_c [10.7177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [NbHg2F6]
_chemical_formula_sum '[Nb2 Hg4 F12]'
_cell_volume [454.6872]
_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  1.0
  Hg  Hg1  4  0.0000  0.0000  0.3696  1.0
  F  F2  8  0.1480  0.8520  0.1301  1.0
  F  F3  4  0.2099  0.2099  0.0000  1.0
]