data_[Cs4Nd2H2I12]
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
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9519]
_cell_length_b [13.7502]
_cell_length_c [8.1682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2NdHI6]
_chemical_formula_sum '[Cs4 Nd2 H2 I12]'
_cell_volume [938.2978]
_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  0.0000  0.2717  0.5000  1.0
  Nd  Nd1  2  0.0000  0.0000  0.0000  1.0
  H  H2  2  0.0000  0.5000  0.0000  1.0
  I  I3  4  0.0000  0.2252  0.0000  1.0
  I  I4  4  0.1340  0.5000  0.8961  1.0
  I  I5  4  0.1772  0.0000  0.4477  1.0
]