data_[Al3S1Cl7]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.9122]
_cell_length_b [6.9122]
_cell_length_c [6.6582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Al3SCl7]
_chemical_formula_sum '[Al3 S1 Cl7]'
_cell_volume [275.4996]
_cell_formula_units_Z [1]
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  3  0.0180  0.5090  0.7741  1.0
  S  S1  1  0.3333  0.6667  0.5706  1.0
  Cl  Cl2  3  0.1741  0.3482  0.9852  1.0
  Cl  Cl3  3  0.3489  0.1745  0.5931  1.0
  Cl  Cl4  1  0.6667  0.3333  0.9877  1.0
]