data_[Ba4Hf2Se8]
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 [P2_1/m]
_cell_length_a [7.5203]
_cell_length_b [7.3372]
_cell_length_c [9.2507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2HfSe4]
_chemical_formula_sum '[Ba4 Hf2 Se8]'
_cell_volume [483.9298]
_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  0.2288  0.7500  0.4316  1.0
  Ba  Ba1  2  0.2865  0.7500  0.9509  1.0
  Hf  Hf2  2  0.2708  0.2500  0.2003  1.0
  Se  Se3  4  0.5000  0.5094  0.2637  1.0
  Se  Se4  2  0.0708  0.2500  0.3721  1.0
  Se  Se5  2  0.0927  0.2500  0.9210  1.0
]