data_[Ca8Hf4Cu4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [3.8824]
_cell_length_b [17.7459]
_cell_length_c [12.2636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2HfCuSe5]
_chemical_formula_sum '[Ca8 Hf4 Cu4 Se20]'
_cell_volume [844.9201]
_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
[
  Ca  Ca0  4  0.0000  0.1156  0.6840  1.0
  Ca  Ca1  4  0.0000  0.1170  0.3309  1.0
  Hf  Hf2  4  0.0000  0.1955  0.0204  1.0
  Cu  Cu3  4  0.0000  0.4314  0.4339  1.0
  Se  Se4  4  0.0000  0.0436  0.0410  1.0
  Se  Se5  4  0.0000  0.2942  0.6719  1.0
  Se  Se6  4  0.0000  0.3009  0.3659  1.0
  Se  Se7  4  0.0000  0.3483  0.0101  1.0
  Se  Se8  4  0.0000  0.4995  0.2660  1.0
]