data_[Ba2Hf2Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5229]
_cell_length_b [7.2665]
_cell_length_c [7.2805]
_cell_angle_alpha [60.4588]
_cell_angle_beta [80.6298]
_cell_angle_gamma [89.6907]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaHfSe3]
_chemical_formula_sum '[Ba2 Hf2 Se6]'
_cell_volume [295.0873]
_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  0.2289  0.6660  0.6651  1.0
  Hf  Hf1  1  0.0000  0.0000  0.0000  1.0
  Hf  Hf2  1  0.5000  0.0000  0.0000  1.0
  Se  Se3  2  0.2140  0.1344  0.2030  1.0
  Se  Se4  2  0.2250  0.6624  0.1387  1.0
  Se  Se5  2  0.3099  0.1980  0.6598  1.0
]