data_[K2Ba2Cu2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.2979]
_cell_length_b [4.9063]
_cell_length_c [8.5349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [KBaCuS2]
_chemical_formula_sum '[K2 Ba2 Cu2 S4]'
_cell_volume [295.6489]
_cell_formula_units_Z [2]
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  2  0.0000  0.4515  0.2500  1.0
  Ba  Ba1  2  0.5000  0.2403  0.7500  1.0
  Cu  Cu2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.2644  0.2180  0.0322  1.0
]