data_[K4Li2Nd2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1976]
_cell_length_b [8.6584]
_cell_length_c [14.2203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2LiNdI6]
_chemical_formula_sum '[K4 Li2 Nd2 I12]'
_cell_volume [832.4804]
_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  0.2847  0.5856  0.7546  1.0
  Li  Li1  2  0.5000  0.0000  0.0000  1.0
  Nd  Nd2  2  0.0000  0.0000  0.5000  1.0
  I  I3  4  0.1477  0.5229  0.2564  1.0
  I  I4  4  0.2450  0.1951  0.0527  1.0
  I  I5  4  0.3643  0.6978  0.0542  1.0
]