data_[Ce4Er4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Er  1.2400  1.7500  1.0300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1295]
_cell_length_b [3.8575]
_cell_length_c [10.7808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeErCl3]
_chemical_formula_sum '[Ce4 Er4 Cl12]'
_cell_volume [581.3535]
_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
[
  Ce  Ce0  4  0.1415  0.0000  0.2942  1
  Er  Er1  4  0.0831  0.5000  0.9552  1
  Cl  Cl2  4  0.0496  0.0000  0.7571  1
  Cl  Cl3  4  0.1547  0.5000  0.5062  1
  Cl  Cl4  4  0.2195  0.0000  0.1116  1
]