data_[Cu4Cl8]
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 [Pmma]
_cell_length_a [10.9127]
_cell_length_b [4.6216]
_cell_length_c [19.4477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CuCl2]
_chemical_formula_sum '[Cu4 Cl8]'
_cell_volume [980.8248]
_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  2  0.0000  0.5000  0.5000  1
  Cu  Cu1  2  0.2500  0.5000  0.5875  1
  Cl  Cl2  4  0.0586  0.5000  0.6144  1
  Cl  Cl3  2  0.0000  0.0000  0.5000  1
  Cl  Cl4  2  0.2500  0.5000  0.4739  1
]