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 [Cmcm]
_cell_length_a [5.2254]
_cell_length_b [21.8951]
_cell_length_c [5.2755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaHfSe3]
_chemical_formula_sum '[Ba4 Hf4 Se12]'
_cell_volume [603.5747]
_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  0.0000  0.3390  0.7500  1.0
  Hf  Hf1  4  0.0000  0.0746  0.7500  1.0
  Se  Se2  4  0.0000  0.0596  0.2500  1.0
  Se  Se3  4  0.0000  0.1884  0.7500  1.0
  Se  Se4  4  0.0000  0.4333  0.2500  1.0
]