data_[Nb2Hg6Te4F12]
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
  Te  2.1000  1.4000  1.2933
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5776]
_cell_length_b [8.1467]
_cell_length_c [4.7184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbHg3Te2F6]
_chemical_formula_sum '[Nb2 Hg6 Te4 F12]'
_cell_volume [554.1116]
_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  0.5000  1
  Hg  Hg1  4  0.2500  0.2500  0.5000  1
  Hg  Hg2  2  0.0000  0.5000  0.0000  1
  Te  Te3  4  0.1910  0.5000  0.0781  1
  F  F4  8  0.0599  0.1711  0.7480  1
  F  F5  4  0.1065  0.0000  0.2972  1
]