data_[K2Hf1Se3]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.1803]
_cell_length_b [20.9576]
_cell_length_c [3.9118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [K2HfSe3]
_chemical_formula_sum '[K2 Hf1 Se3]'
_cell_volume [424.6895]
_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  2  0.5000  0.3579  0.9691  1
  Hf  Hf1  1  0.0000  0.5000  0.9997  1
  Se  Se2  2  0.0000  0.4057  0.4730  1
  Se  Se3  1  0.5000  0.5000  0.9770  1
]