data_[Al4B4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [2.9102]
_cell_length_b [5.3734]
_cell_length_c [8.7340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlBF]
_chemical_formula_sum '[Al4 B4 F4]'
_cell_volume [135.4007]
_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
[
  Al  Al0  4  0.0749  0.0000  0.1872  1
  B  B1  4  0.0000  0.3351  0.0000  1
  F  F2  4  0.1344  0.5000  0.3334  1
]