data_[Ba4Ti2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [7.0199]
_cell_length_b [6.8529]
_cell_length_c [8.9723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2TiS4]
_chemical_formula_sum '[Ba4 Ti2 S8]'
_cell_volume [408.6390]
_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
[
  Ba  Ba0  2  0.2128  0.7500  0.4267  1.0
  Ba  Ba1  2  0.2880  0.7500  0.9567  1.0
  Ti  Ti2  2  0.2831  0.2500  0.2074  1.0
  S  S3  4  0.4981  0.5037  0.2696  1.0
  S  S4  2  0.0778  0.2500  0.3591  1.0
  S  S5  2  0.1209  0.2500  0.9444  1.0
]