data_[K4Ga4S8]
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 [I4/mcm]
_cell_length_a [7.8295]
_cell_length_b [7.8295]
_cell_length_c [6.3150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KGaS2]
_chemical_formula_sum '[K4 Ga4 S8]'
_cell_volume [387.1142]
_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  0.0000  0.0000  0.2500  1.0
  Ga  Ga1  4  0.0000  0.5000  0.2500  1.0
  S  S2  8  0.1550  0.3450  0.5000  1.0
]