data_[Ba4Hf4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0953]
_cell_length_b [10.0197]
_cell_length_c [7.0010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaHfS3]
_chemical_formula_sum '[Ba4 Hf4 S12]'
_cell_volume [497.7229]
_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  0.0473  0.2500  0.0117  1.0
  Hf  Hf1  4  0.0000  0.0000  0.5000  1.0
  S  S2  8  0.2110  0.5289  0.7890  1.0
  S  S3  4  0.0008  0.7500  0.4441  1.0
]