data_[K4Cu4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [4.2768]
_cell_length_b [13.8805]
_cell_length_c [8.9652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCuCl3]
_chemical_formula_sum '[K4 Cu4 Cl12]'
_cell_volume [523.8905]
_cell_formula_units_Z [4]
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  0.2207  0.6675  0.9413  1.0
  Cu  Cu1  4  0.2424  0.0498  0.1549  1.0
  Cl  Cl2  4  0.1675  0.5982  0.5353  1.0
  Cl  Cl3  4  0.2777  0.1985  0.2601  1.0
  Cl  Cl4  4  0.3376  0.0090  0.6782  1.0
]