data_[Cu20Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.8498]
_cell_length_b [10.8959]
_cell_length_c [20.4347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cu5Cl3]
_chemical_formula_sum '[Cu20 Cl12]'
_cell_volume [1525.1476]
_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
[
  Cu  Cu0  4  0.1647  0.3595  0.5075  1
  Cu  Cu1  4  0.2620  0.1378  0.5160  1
  Cu  Cu2  4  0.4548  0.3060  0.5760  1
  Cu  Cu3  4  0.4663  0.3045  0.4483  1
  Cu  Cu4  2  0.3250  0.0000  0.4037  1
  Cu  Cu5  2  0.4633  0.5000  0.5075  1
  Cl  Cl6  4  0.0475  0.3457  0.3800  1
  Cl  Cl7  4  0.2142  0.2259  0.6445  1
  Cl  Cl8  2  0.0130  0.0000  0.3785  1
  Cl  Cl9  2  0.4796  0.0000  0.5658  1
]