data_[K6Hf2Cr4S12]
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
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4778]
_cell_length_b [11.2213]
_cell_length_c [7.5491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Hf(CrS3)2]
_chemical_formula_sum '[K6 Hf2 Cr4 S12]'
_cell_volume [525.7779]
_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  0.1665  0.5000  1.0
  K  K1  2  0.0000  0.5000  0.5000  1.0
  Hf  Hf2  2  0.0000  0.0000  0.0000  1.0
  Cr  Cr3  4  0.0000  0.3333  0.0000  1.0
  S  S4  8  0.2309  0.8308  0.1849  1.0
  S  S5  4  0.2231  0.5000  0.1847  1.0
]