data_[Ta2S4N2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2144]
_cell_length_b [6.0210]
_cell_length_c [5.0312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaS2NF6]
_chemical_formula_sum '[Ta2 S4 N2 F12]'
_cell_volume [279.1185]
_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
[
  Ta  Ta0  2  0.0000  0.0000  0.0000  1
  S  S1  4  0.1428  0.5000  0.6397  1
  N  N2  2  0.0000  0.5000  0.5000  1
  F  F3  8  0.1256  0.2245  0.1439  1
  F  F4  4  0.1125  0.0000  0.6810  1
]