data_[Al3Se3F3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5497]
_cell_length_b [6.5953]
_cell_length_c [18.8261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [99.3055]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlSeF]
_chemical_formula_sum '[Al3 Se3 F3]'
_cell_volume [802.5347]
_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
[
  Al  Al0  1  0.2672  0.0298  0.4856  1
  Al  Al1  1  0.6801  0.2687  0.5043  1
  Al  Al2  1  0.9385  0.6683  0.5162  1
  Se  Se3  1  0.4578  0.2343  0.4033  1
  Se  Se4  1  0.7690  0.4772  0.6065  1
  Se  Se5  1  0.9004  0.0002  0.4739  1
  F  F6  1  0.2186  0.7493  0.5040  1
  F  F7  1  0.4491  0.0858  0.5559  1
  F  F8  1  0.8879  0.4765  0.4503  1
]