data_[K4Ba2Fe12As12]
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
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3003]
_cell_length_b [5.4275]
_cell_length_c [7.2672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ba(FeAs)6]
_chemical_formula_sum '[K4 Ba2 Fe12 As12]'
_cell_volume [596.7623]
_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  0.1717  0.5000  0.9990  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  8  0.1671  0.2498  0.4998  1.0
  Fe  Fe3  4  0.0000  0.2497  0.5000  1.0
  As  As4  4  0.0503  0.5000  0.3051  1.0
  As  As5  4  0.1150  0.0000  0.6948  1.0
  As  As6  4  0.2173  0.0000  0.3033  1.0
]