data_[K2Ca2Cl6]
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 [Cm]
_cell_length_a [7.6457]
_cell_length_b [7.6486]
_cell_length_c [5.4065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0056]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KCaCl3]
_chemical_formula_sum '[K2 Ca2 Cl6]'
_cell_volume [316.1696]
_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  0.4980  0.5000  1.0000  1.0
  Ca  Ca1  2  0.4979  0.0000  0.4852  1.0
  Cl  Cl2  4  0.2475  0.2481  0.4828  1.0
  Cl  Cl3  2  0.0073  0.5000  0.9851  1.0
]