data_[Cs6Nd2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nd  1.1400  1.8500  1.2765
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2006]
_cell_length_b [8.6315]
_cell_length_c [14.1571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3NdCl6]
_chemical_formula_sum '[Cs6 Nd2 Cl12]'
_cell_volume [826.3385]
_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
[
  Cs  Cs0  4  0.2801  0.5637  0.2562  1.0
  Cs  Cs1  2  0.5000  0.0000  0.5000  1.0
  Nd  Nd2  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.1038  0.5517  0.7197  1.0
  Cl  Cl4  4  0.2368  0.2382  0.5711  1.0
  Cl  Cl5  4  0.3194  0.6756  0.5494  1.0
]