data_[Ba2Sr2Hf2S8]
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
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.9422]
_cell_length_b [4.9422]
_cell_length_c [15.4937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [BaSrHfS4]
_chemical_formula_sum '[Ba2 Sr2 Hf2 S8]'
_cell_volume [378.4430]
_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  0.0000  0.0000  0.3576  1.0
  Sr  Sr1  2  0.0000  0.0000  0.6412  1.0
  Hf  Hf2  2  0.0000  0.0000  0.9997  1.0
  S  S3  4  0.0000  0.5000  0.0027  1.0
  S  S4  2  0.0000  0.0000  0.1631  1.0
  S  S5  2  0.0000  0.0000  0.8329  1.0
]