data_[Ba2Hf2S6]
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/m]
_cell_length_a [5.0332]
_cell_length_b [7.4384]
_cell_length_c [7.5439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaHfS3]
_chemical_formula_sum '[Ba2 Hf2 S6]'
_cell_volume [266.9860]
_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  0.3045  0.2500  0.1100  1.0
  Hf  Hf1  2  0.0031  0.7500  0.4754  1.0
  S  S2  4  0.1256  0.5178  0.7510  1.0
  S  S3  2  0.4806  0.7500  0.4557  1.0
]