data_[K4Nd2Cu2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5198]
_cell_length_b [9.4604]
_cell_length_c [13.5318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2NdCuI6]
_chemical_formula_sum '[K4 Nd2 Cu2 I12]'
_cell_volume [860.1478]
_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
[
  K  K0  4  0.2817  0.6018  0.7535  1.0
  Nd  Nd1  2  0.5000  0.0000  0.0000  1.0
  Cu  Cu2  2  0.0000  0.0000  0.5000  1.0
  I  I3  4  0.1056  0.5319  0.2152  1.0
  I  I4  4  0.2477  0.1630  0.0560  1.0
  I  I5  4  0.3861  0.7128  0.0514  1.0
]