data_[Ba4Ce2Hf2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ce  1.1200  1.8500  1.0800
  Hf  1.3000  1.5500  0.8500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.5525]
_cell_length_b [10.8182]
_cell_length_c [7.7774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ba2CeHfSe6]
_chemical_formula_sum '[Ba4 Ce2 Hf2 Se12]'
_cell_volume [635.4402]
_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  4  0.0000  0.2761  0.7910  1
  Ce  Ce1  2  0.0000  0.5000  0.2712  1
  Hf  Hf2  2  0.0000  0.0000  0.2363  1
  Se  Se3  4  0.0000  0.2436  0.2337  1
  Se  Se4  4  0.2368  0.0000  0.9819  1
  Se  Se5  4  0.2433  0.5000  0.5406  1
]