data_[Ce1Cu1Cl6]
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 [6.2264]
_cell_length_b [6.6813]
_cell_length_c [6.8492]
_cell_angle_alpha [63.1105]
_cell_angle_beta [89.6661]
_cell_angle_gamma [64.9902]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeCuCl6]
_chemical_formula_sum '[Ce1 Cu1 Cl6]'
_cell_volume [224.1563]
_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  0.5000  0.0000  0.5000  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  2  0.0918  0.1406  0.2224  1.0
  Cl  Cl3  2  0.2218  0.1548  0.7610  1.0
  Cl  Cl4  2  0.4302  0.4564  0.2699  1.0
]