data_[P2S2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.8795]
_cell_length_b [6.0866]
_cell_length_c [5.0010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [PSF3]
_chemical_formula_sum '[P2 S2 F6]'
_cell_volume [209.4070]
_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
[
  P  P0  2  0.0000  0.2106  0.2215  1.0
  S  S1  2  0.0000  0.9101  0.1334  1.0
  F  F2  4  0.1734  0.3547  0.1220  1.0
  F  F3  2  0.0000  0.2779  0.5228  1.0
]