data_[K2Hf1Sc1S4]
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
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.5612]
_cell_length_b [3.7706]
_cell_length_c [7.6742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2HfScS4]
_chemical_formula_sum '[K2 Hf1 Sc1 S4]'
_cell_volume [182.1064]
_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  0.0000  0.5000  0.5000  1
  K  K1  1  0.5000  0.0000  0.5000  1
  Hf  Hf2  1  0.5000  0.5000  0.0000  1
  Sc  Sc3  1  0.0000  0.0000  0.0000  1
  S  S4  2  0.2358  0.5000  0.1955  1
  S  S5  2  0.2720  0.0000  0.8037  1
]