data_[Ba2Sr2Si2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7074]
_cell_length_b [6.7760]
_cell_length_c [8.6345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaSrSiS4]
_chemical_formula_sum '[Ba2 Sr2 Si2 S8]'
_cell_volume [372.4789]
_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  0.2805  0.2500  0.0738  1.0
  Sr  Sr1  2  0.2212  0.2500  0.5479  1.0
  Si  Si2  2  0.2153  0.7500  0.3035  1.0
  S  S3  4  0.0079  0.5025  0.2489  1.0
  S  S4  2  0.3865  0.7500  0.5566  1.0
  S  S5  2  0.4089  0.7500  0.1472  1.0
]