data_[Cs1K1Nd2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Nd  1.1400  1.8500  1.2765
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [8.5148]
_cell_length_b [8.5148]
_cell_length_c [9.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [CsK(NdI4)2]
_chemical_formula_sum '[Cs1 K1 Nd2 I8]'
_cell_volume [602.3275]
_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
[
  Cs  Cs0  1  0.0000  0.0000  0.5000  1.0
  K  K1  1  0.0000  0.0000  0.0000  1.0
  Nd  Nd2  2  0.3333  0.6667  0.0894  1.0
  I  I3  6  0.0611  0.6736  0.8438  1.0
  I  I4  2  0.3333  0.6667  0.4067  1.0
]