data_[Ti2Al2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.8293]
_cell_length_b [3.2972]
_cell_length_c [17.9726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiAlS4]
_chemical_formula_sum '[Ti2 Al2 S8]'
_cell_volume [701.0010]
_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
[
  Ti  Ti0  2  0.1270  0.7500  0.0026  1
  Al  Al1  2  0.3783  0.2500  0.0053  1
  S  S2  2  0.0383  0.2500  0.0821  1
  S  S3  2  0.2044  0.2500  0.9210  1
  S  S4  2  0.2883  0.7500  0.0827  1
  S  S5  2  0.4540  0.7500  0.9208  1
]