data_[Cu20Cl20]
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 [P1]
_cell_length_a [6.1539]
_cell_length_b [21.1964]
_cell_length_c [21.1964]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuCl]
_chemical_formula_sum '[Cu20 Cl20]'
_cell_volume [2394.4531]
_cell_formula_units_Z [20]
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  1  0.2680  0.3561  0.6448  1
  Cu  Cu1  1  0.2684  0.7983  0.6505  1
  Cu  Cu2  1  0.2775  0.3478  0.2089  1
  Cu  Cu3  1  0.3077  0.4998  0.4997  1
  Cu  Cu4  1  0.4168  0.6960  0.4322  1
  Cu  Cu5  1  0.4180  0.5688  0.3104  1
  Cu  Cu6  1  0.4188  0.5746  0.7615  1
  Cu  Cu7  1  0.4205  0.7022  0.7670  1
  Cu  Cu8  1  0.4305  0.2323  0.4219  1
  Cu  Cu9  1  0.4307  0.2268  0.2952  1
  Cu  Cu10  1  0.7675  0.6512  0.7922  1
  Cu  Cu11  1  0.7678  0.6451  0.3575  1
  Cu  Cu12  1  0.7809  0.2028  0.3476  1
  Cu  Cu13  1  0.8080  0.4993  0.4997  1
  Cu  Cu14  1  0.9169  0.4322  0.6920  1
  Cu  Cu15  1  0.9186  0.3060  0.5692  1
  Cu  Cu16  1  0.9190  0.7696  0.5747  1
  Cu  Cu17  1  0.9201  0.7727  0.7011  1
  Cu  Cu18  1  0.9279  0.4232  0.2406  1
  Cu  Cu19  1  0.9302  0.2948  0.2324  1
  Cl  Cl20  1  0.0589  0.4559  0.5356  1
  Cl  Cl21  1  0.1520  0.6162  0.3898  1
  Cl  Cl22  1  0.1611  0.6204  0.7253  1
  Cl  Cl23  1  0.1686  0.2669  0.3772  1
  Cl  Cl24  1  0.2257  0.2470  0.5499  1
  Cl  Cl25  1  0.2257  0.4549  0.7513  1
  Cl  Cl26  1  0.2260  0.8069  0.5524  1
  Cl  Cl27  1  0.2294  0.8126  0.7598  1
  Cl  Cl28  1  0.2324  0.4479  0.2041  1
  Cl  Cl29  1  0.2406  0.2366  0.1891  1
  Cl  Cl30  1  0.5589  0.5432  0.4639  1
  Cl  Cl31  1  0.6522  0.3852  0.6122  1
  Cl  Cl32  1  0.6584  0.7342  0.6200  1
  Cl  Cl33  1  0.6698  0.3772  0.2757  1
  Cl  Cl34  1  0.7242  0.7549  0.4516  1
  Cl  Cl35  1  0.7269  0.5521  0.7988  1
  Cl  Cl36  1  0.7272  0.5459  0.2514  1
  Cl  Cl37  1  0.7292  0.7611  0.8086  1
  Cl  Cl38  1  0.7333  0.1963  0.4470  1
  Cl  Cl39  1  0.7415  0.1852  0.2371  1
]