data_[K4Ca2Cu2Cl12]
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
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1902]
_cell_length_b [7.5434]
_cell_length_c [12.1002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CaCuCl6]
_chemical_formula_sum '[K4 Ca2 Cu2 Cl12]'
_cell_volume [534.3166]
_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  0.2683  0.5650  0.7502  1.0
  Ca  Ca1  2  0.5000  0.0000  0.0000  1.0
  Cu  Cu2  2  0.0000  0.0000  0.5000  1.0
  Cl  Cl3  4  0.1435  0.5161  0.2259  1.0
  Cl  Cl4  4  0.2513  0.2023  0.0460  1.0
  Cl  Cl5  4  0.3129  0.6906  0.0369  1.0
]