data_[K4Ba2Ca2Cl12]
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
  Ca  1.0000  1.8000  1.1400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6141]
_cell_length_b [7.9843]
_cell_length_c [13.1745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2BaCaCl6]
_chemical_formula_sum '[K4 Ba2 Ca2 Cl12]'
_cell_volume [659.8466]
_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  0.2229  0.5695  0.7494  1
  Ba  Ba1  2  0.5000  0.0000  0.0000  1
  Ca  Ca2  2  0.0000  0.0000  0.5000  1
  Cl  Cl3  4  0.1086  0.7144  0.4268  1
  Cl  Cl4  4  0.2200  0.1892  0.4330  1
  Cl  Cl5  4  0.3653  0.5559  0.2334  1
]