data_[Al4S4Cl4]
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 [Cm]
_cell_length_a [13.3923]
_cell_length_b [3.4991]
_cell_length_c [7.2224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlSCl]
_chemical_formula_sum '[Al4 S4 Cl4]'
_cell_volume [306.5187]
_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  2  0.3008  0.5000  0.6366  1.0
  Al  Al1  2  0.4944  0.0000  0.6623  1.0
  S  S2  2  0.4023  0.0000  0.8623  1.0
  S  S3  2  0.4179  0.5000  0.4537  1.0
  Cl  Cl4  2  0.1736  0.5000  0.8337  1.0
  Cl  Cl5  2  0.1848  0.0000  0.4244  1.0
]