data_[K4Ba2Cu4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6319]
_cell_length_b [8.5176]
_cell_length_c [10.2081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ba(CuI3)2]
_chemical_formula_sum '[K4 Ba2 Cu4 I12]'
_cell_volume [964.5589]
_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  4  0.1909  0.5000  0.1240  1.0
  Ba  Ba1  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu2  4  0.0253  0.0000  0.3006  1.0
  I  I3  8  0.0569  0.2638  0.8050  1.0
  I  I4  4  0.2068  0.0000  0.5147  1.0
]