data_[K4Ga8S12]
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 [C2/m]
_cell_length_a [21.7758]
_cell_length_b [4.3653]
_cell_length_c [7.4040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KGa2S3]
_chemical_formula_sum '[K4 Ga8 S12]'
_cell_volume [674.9021]
_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  0.1399  0.5000  0.4582  1
  Ga  Ga1  4  0.0567  0.0000  0.9177  1
  Ga  Ga2  4  0.2010  0.5000  0.0288  1
  S  S3  4  0.0524  0.0000  0.2251  1
  S  S4  4  0.0956  0.5000  0.8369  1
  S  S5  4  0.2275  0.0000  0.1742  1
]