data_[K1Hf1P1Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Hf  1.3000  1.5500  0.8500
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.3575]
_cell_length_b [6.3575]
_cell_length_c [8.0335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [KHfPSe6]
_chemical_formula_sum '[K1 Hf1 P1 Se6]'
_cell_volume [281.1946]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.0000  1
  Hf  Hf1  1  0.0000  0.0000  0.5000  1
  P  P2  1  0.6667  0.3333  0.5000  1
  Se  Se3  6  0.3552  0.0367  0.3122  1
]