data_[K4Lu4Zn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Lu  1.2700  1.7500  1.0010
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3779]
_cell_length_b [3.9184]
_cell_length_c [14.1322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KLuZnS3]
_chemical_formula_sum '[K4 Lu4 Zn4 S12]'
_cell_volume [574.6821]
_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  0.2246  0.7500  0.9963  1
  Lu  Lu1  4  0.0167  0.2500  0.7432  1
  Zn  Zn2  4  0.2335  0.2500  0.2146  1
  S  S3  4  0.0414  0.2500  0.1328  1
  S  S4  4  0.0824  0.7500  0.6232  1
  S  S5  4  0.2350  0.7500  0.3140  1
]