data_[Sr4Ti2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8400]
_cell_length_b [6.7646]
_cell_length_c [8.3417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr2TiS4]
_chemical_formula_sum '[Sr4 Ti2 S8]'
_cell_volume [366.7097]
_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
[
  Sr  Sr0  2  0.2325  0.7500  0.4324  1.0
  Sr  Sr1  2  0.2874  0.7500  0.9514  1.0
  Ti  Ti2  2  0.2664  0.2500  0.1984  1.0
  S  S3  4  0.4934  0.5036  0.2601  1.0
  S  S4  2  0.0666  0.2500  0.3695  1.0
  S  S5  2  0.0894  0.2500  0.9217  1.0
]