data_[Ba8Sr4Sn4S16]
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
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.7815]
_cell_length_b [8.8105]
_cell_length_c [12.4314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ba2SrSnS4]
_chemical_formula_sum '[Ba8 Sr4 Sn4 S16]'
_cell_volume [961.8127]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.5000  1.0
  Ba  Ba1  4  0.2500  0.2500  0.7500  1.0
  Sr  Sr2  4  0.2500  0.2500  0.2500  1.0
  Sn  Sn3  4  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.0000  0.0101  0.2442  1.0
  S  S5  8  0.2390  0.2500  0.0051  1.0
]