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 [P2_1/c]
_cell_length_a [7.9291]
_cell_length_b [6.5987]
_cell_length_c [10.0287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaHfS3]
_chemical_formula_sum '[Ba4 Hf4 S12]'
_cell_volume [520.6437]
_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  0.3691  0.2256  0.8388  1.0
  Hf  Hf1  4  0.0853  0.7483  0.9515  1.0
  S  S2  4  0.0538  0.5692  0.1649  1.0
  S  S3  4  0.1918  0.0624  0.0761  1.0
  S  S4  4  0.3736  0.7035  0.8915  1.0
]