data_[Ba4Hf4Se12]
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 [Pnma]
_cell_length_a [7.4476]
_cell_length_b [10.4122]
_cell_length_c [7.2822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaHfSe3]
_chemical_formula_sum '[Ba4 Hf4 Se12]'
_cell_volume [564.7049]
_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  0.0600  0.2500  0.0148  1
  Hf  Hf1  4  0.0000  0.0000  0.5000  1
  Se  Se2  8  0.2067  0.5358  0.7940  1
  Se  Se3  4  0.0034  0.7500  0.4310  1
]