data_[Ce6Ru2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6271]
_cell_length_b [4.0337]
_cell_length_c [11.5953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ce3RuCl3]
_chemical_formula_sum '[Ce6 Ru2 Cl6]'
_cell_volume [402.6363]
_cell_formula_units_Z [2]
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  2  0.1054  0.2500  0.3825  1
  Ce  Ce1  2  0.1316  0.2500  0.8577  1
  Ce  Ce2  2  0.3413  0.7500  0.6274  1
  Ru  Ru3  2  0.1225  0.2500  0.6260  1
  Cl  Cl4  2  0.1133  0.2500  0.1172  1
  Cl  Cl5  2  0.3699  0.7500  0.8778  1
  Cl  Cl6  2  0.3860  0.7500  0.3729  1
]