data_[K6Ca4Hf2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Hf  1.3000  1.5500  0.8500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2612]
_cell_length_b [12.5736]
_cell_length_c [8.0413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Ca2HfSe6]
_chemical_formula_sum '[K6 Ca4 Hf2 Se12]'
_cell_volume [699.7143]
_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
[
  K  K0  4  0.0000  0.1720  0.5000  1
  K  K1  2  0.0000  0.5000  0.5000  1
  Ca  Ca2  4  0.0000  0.3338  0.0000  1
  Hf  Hf3  2  0.0000  0.0000  0.0000  1
  Se  Se4  8  0.2213  0.1537  0.2027  1
  Se  Se5  4  0.2379  0.0000  0.7964  1
]