data_[La8Hf4Cu4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [Cmc2_1]
_cell_length_a [4.0341]
_cell_length_b [17.5553]
_cell_length_c [12.0605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2HfCuSe5]
_chemical_formula_sum '[La8 Hf4 Cu4 Se20]'
_cell_volume [854.1213]
_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
[
  La  La0  4  0.0000  0.1181  0.6981  1.0
  La  La1  4  0.0000  0.1228  0.3190  1.0
  Hf  Hf2  4  0.0000  0.1877  0.0155  1.0
  Cu  Cu3  4  0.0000  0.4311  0.4394  1.0
  Se  Se4  4  0.0000  0.0427  0.0443  1.0
  Se  Se5  4  0.0000  0.2946  0.6683  1.0
  Se  Se6  4  0.0000  0.3024  0.3611  1.0
  Se  Se7  4  0.0000  0.3469  0.0102  1.0
  Se  Se8  4  0.0000  0.4986  0.7680  1.0
]