data_[Ba2Hf2Cu4Se8]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [6.4149]
_cell_length_b [7.9516]
_cell_length_c [8.6962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [BaHf(CuSe2)2]
_chemical_formula_sum '[Ba2 Hf2 Cu4 Se8]'
_cell_volume [443.5818]
_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  0.0000  0.0000  0.0000  1.0
  Hf  Hf1  2  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  4  0.0000  0.5000  0.1430  1.0
  Se  Se3  8  0.2210  0.1834  0.3244  1.0
]