data_[K2Ca2Cu2Cl8]
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/m]
_cell_length_a [6.5248]
_cell_length_b [6.9587]
_cell_length_c [8.6073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCaCuCl4]
_chemical_formula_sum '[K2 Ca2 Cu2 Cl8]'
_cell_volume [369.9750]
_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  0.2445  0.2500  0.0555  1.0
  Ca  Ca1  2  0.2209  0.2500  0.5534  1.0
  Cu  Cu2  2  0.2327  0.7500  0.3227  1.0
  Cl  Cl3  4  0.0155  0.5047  0.7133  1.0
  Cl  Cl4  2  0.4371  0.7500  0.1505  1.0
  Cl  Cl5  2  0.4645  0.7500  0.5905  1.0
]