data_[P1Pb1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.3137]
_cell_length_b [5.7174]
_cell_length_c [5.7505]
_cell_angle_alpha [86.6245]
_cell_angle_beta [86.9888]
_cell_angle_gamma [67.8804]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PPbF6]
_chemical_formula_sum '[P1 Pb1 F6]'
_cell_volume [131.0891]
_cell_formula_units_Z [1]
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
[
  P  P0  1  0.0000  0.0000  0.0000  1
  Pb  Pb1  1  0.5000  0.5000  0.5000  1
  F  F2  2  0.1008  0.2418  0.9468  1
  F  F3  2  0.2409  0.9166  0.2289  1
  F  F4  2  0.3166  0.8280  0.8312  1
]