data_[Si3P3F3]
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 [R3m]
_cell_length_a [3.5412]
_cell_length_b [3.5412]
_cell_length_c [17.4273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SiPF]
_chemical_formula_sum '[Si3 P3 F3]'
_cell_volume [189.2647]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5968  1.0
  P  P1  3  0.0000  0.0000  0.9851  1.0
  F  F2  3  0.0000  0.0000  0.5038  1.0
]