data_[P4Se4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6550]
_cell_length_b [5.6175]
_cell_length_c [12.1156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.2602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PSeF3]
_chemical_formula_sum '[P4 Se4 F12]'
_cell_volume [435.9573]
_cell_formula_units_Z [4]
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  4  0.1918  0.0054  0.2183  1
  Se  Se1  4  0.0844  0.6496  0.9997  1
  F  F2  4  0.2407  0.1907  0.3397  1
  F  F3  4  0.2870  0.7179  0.8295  1
  F  F4  4  0.3876  0.0678  0.2365  1
]