data_[K4Ga4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2641]
_cell_length_b [12.3347]
_cell_length_c [6.7724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KGaS3]
_chemical_formula_sum '[K4 Ga4 S12]'
_cell_volume [594.7070]
_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  0.3057  0.6078  0.7455  1.0
  Ga  Ga1  4  0.1525  0.2369  0.7430  1.0
  S  S2  4  0.0281  0.6856  0.0543  1.0
  S  S3  4  0.2917  0.0854  0.9157  1.0
  S  S4  4  0.4073  0.1596  0.1919  1.0
]