data_[K4Hf4Tl4S12]
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
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.0634]
_cell_length_b [3.7663]
_cell_length_c [11.4509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KHfTlS3]
_chemical_formula_sum '[K4 Hf4 Tl4 S12]'
_cell_volume [649.6402]
_cell_formula_units_Z [4]
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  0.2351  0.2500  0.1172  1
  Hf  Hf1  4  0.0718  0.7500  0.3772  1
  Tl  Tl2  4  0.0735  0.7500  0.8706  1
  S  S3  4  0.0485  0.7500  0.6101  1
  S  S4  4  0.0700  0.7500  0.1633  1
  S  S5  4  0.1833  0.2500  0.4012  1
]