data_[Si4P4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1932]
_cell_length_b [4.9669]
_cell_length_c [6.5201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SiPF]
_chemical_formula_sum '[Si4 P4 F4]'
_cell_volume [232.8024]
_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
[
  Si  Si0  4  0.1391  0.5000  0.1195  1
  P  P1  4  0.1220  0.0000  0.1035  1
  F  F2  4  0.1760  0.5000  0.3677  1
]