data_[K4Ca2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4680]
_cell_length_b [4.4231]
_cell_length_c [9.6635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2CaCl6]
_chemical_formula_sum '[K4 Ca2 Cl12]'
_cell_volume [568.0133]
_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  0.2042  0.0000  0.6680  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  4  0.0302  0.5000  0.6283  1.0
  Cl  Cl3  4  0.1012  0.5000  0.9549  1.0
  Cl  Cl4  4  0.1530  0.0000  0.3068  1.0
]