data_[Ce1Cu5Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0894]
_cell_length_b [6.2586]
_cell_length_c [13.4911]
_cell_angle_alpha [95.7078]
_cell_angle_beta [93.2624]
_cell_angle_gamma [114.5988]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeCu5Cl12]
_chemical_formula_sum '[Ce1 Cu5 Cl12]'
_cell_volume [462.4242]
_cell_formula_units_Z [1]
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
[
  Ce  Ce0  1  0.0000  0.0000  0.0000  1
  Cu  Cu1  2  0.2668  0.5414  0.9413  1
  Cu  Cu2  2  0.3332  0.6662  0.5000  1
  Cu  Cu3  1  0.0000  0.0000  0.5000  1
  Cl  Cl4  2  0.0839  0.7588  0.6024  1
  Cl  Cl5  2  0.1211  0.4414  0.0984  1
  Cl  Cl6  2  0.2076  0.1997  0.8466  1
  Cl  Cl7  2  0.2491  0.9071  0.3976  1
  Cl  Cl8  2  0.4182  0.4268  0.6025  1
  Cl  Cl9  2  0.4404  0.1301  0.1028  1
]