data_[Ba6Sr2S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [9.0055]
_cell_length_b [12.7286]
_cell_length_c [4.4986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba3SrS4]
_chemical_formula_sum '[Ba6 Sr2 S8]'
_cell_volume [515.6660]
_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  4  0.2500  0.2500  0.0000  1.0
  Ba  Ba1  2  0.0000  0.5000  0.5000  1.0
  Sr  Sr2  2  0.0000  0.0000  0.5000  1.0
  S  S3  4  0.0000  0.2450  0.5000  1.0
  S  S4  4  0.2408  0.0000  0.0000  1.0
]