data_[Na8Ca4Cu4Cl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [Cmc2_1]
_cell_length_a [3.9454]
_cell_length_b [17.6761]
_cell_length_c [12.6777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2CaCuCl5]
_chemical_formula_sum '[Na8 Ca4 Cu4 Cl20]'
_cell_volume [884.1394]
_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
[
  Na  Na0  4  0.0000  0.0739  0.6518  1.0
  Na  Na1  4  0.0000  0.1172  0.3378  1.0
  Ca  Ca2  4  0.0000  0.2075  0.0369  1.0
  Cu  Cu3  4  0.0000  0.4308  0.4210  1.0
  Cl  Cl4  4  0.0000  0.0518  0.0177  1.0
  Cl  Cl5  4  0.0000  0.2971  0.3871  1.0
  Cl  Cl6  4  0.0000  0.2990  0.6853  1.0
  Cl  Cl7  4  0.0000  0.3619  0.0157  1.0
  Cl  Cl8  4  0.0000  0.4982  0.7707  1.0
]