data_[Al4S6F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.4178]
_cell_length_b [11.1990]
_cell_length_c [5.9697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Al2S3F]
_chemical_formula_sum '[Al4 S6 F2]'
_cell_volume [228.4978]
_cell_formula_units_Z [2]
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  2  0.0000  0.1839  0.3774  1
  Al  Al1  2  0.5000  0.4989  0.0138  1
  S  S2  2  0.0000  0.4084  0.7668  1
  S  S3  2  0.5000  0.1406  0.6253  1
  S  S4  2  0.5000  0.3360  0.2722  1
  F  F5  2  0.0000  0.0985  0.1458  1
]