data_[Pb6N2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  N  3.0400  0.6500  0.6300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [19.3664]
_cell_length_b [4.1018]
_cell_length_c [14.3628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Pb3NF3]
_chemical_formula_sum '[Pb6 N2 F6]'
_cell_volume [1140.9385]
_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
[
  Pb  Pb0  4  0.4075  0.0000  0.9900  1
  Pb  Pb1  2  0.5000  0.0000  0.6694  1
  N  N2  2  0.5000  0.0000  0.0809  1
  F  F3  4  0.3873  0.0000  0.5787  1
  F  F4  2  0.5000  0.0000  0.8772  1
]