data_[Se4Br4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8928]
_cell_length_b [8.1901]
_cell_length_c [7.4939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SeBrF]
_chemical_formula_sum '[Se4 Br4 F4]'
_cell_volume [359.6680]
_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  4  0.3312  0.5131  0.5918  1
  Br  Br1  4  0.0098  0.6465  0.3187  1
  F  F2  4  0.4969  0.5857  0.2216  1
]