data_[Se4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9710]
_cell_length_b [6.6643]
_cell_length_c [7.2477]
_cell_angle_alpha [75.7266]
_cell_angle_beta [83.2020]
_cell_angle_gamma [70.3831]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SeF]
_chemical_formula_sum '[Se4 F4]'
_cell_volume [219.0202]
_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
[
  Se  Se0  1  0.0903  0.1978  0.1688  1.0
  Se  Se1  1  0.4485  0.2301  0.9367  1.0
  Se  Se2  1  0.8880  0.9707  0.0573  1.0
  Se  Se3  1  0.8990  0.7603  0.4773  1.0
  F  F4  1  0.1020  0.4902  0.4246  1.0
  F  F5  1  0.5886  0.7002  0.4517  1.0
  F  F6  1  0.6601  0.0152  0.5395  1.0
  F  F7  1  0.9115  0.6320  0.7251  1.0
]