data_[Ba8Hf4Mg4Se20]
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
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2079]
_cell_length_b [18.7316]
_cell_length_c [13.4695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HfMgSe5]
_chemical_formula_sum '[Ba8 Hf4 Mg4 Se20]'
_cell_volume [1061.6904]
_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  0.3715  0.8071  1.0
  Ba  Ba1  4  0.0000  0.3920  0.1819  1.0
  Hf  Hf2  4  0.0000  0.2875  0.5186  1.0
  Mg  Mg3  4  0.0000  0.0607  0.9473  1.0
  Se  Se4  4  0.0000  0.0003  0.2814  1.0
  Se  Se5  4  0.0000  0.1490  0.5002  1.0
  Se  Se6  4  0.0000  0.1970  0.8828  1.0
  Se  Se7  4  0.0000  0.2180  0.1501  1.0
  Se  Se8  4  0.0000  0.4321  0.5547  1.0
]