data_[K2Hf2Ni2S6]
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
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5586]
_cell_length_b [3.7028]
_cell_length_c [9.1077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KHfNiS3]
_chemical_formula_sum '[K2 Hf2 Ni2 S6]'
_cell_volume [266.8483]
_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  2  0.2184  0.2500  0.2473  1.0
  Hf  Hf1  2  0.3119  0.7500  0.8365  1.0
  Ni  Ni2  2  0.0876  0.2500  0.5923  1.0
  S  S3  2  0.1191  0.2500  0.8585  1.0
  S  S4  2  0.2054  0.7500  0.5365  1.0
  S  S5  2  0.4685  0.7500  0.1498  1.0
]