data_[K6Nd2Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6271]
_cell_length_b [8.0696]
_cell_length_c [13.1656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3NdCl6]
_chemical_formula_sum '[K6 Nd2 Cl12]'
_cell_volume [671.8766]
_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  0.2882  0.0723  0.7592  1
  K  K1  2  0.5000  0.0000  0.5000  1
  Nd  Nd2  2  0.0000  0.0000  0.0000  1
  Cl  Cl3  4  0.0938  0.0634  0.2310  1
  Cl  Cl4  4  0.2541  0.7209  0.0817  1
  Cl  Cl5  4  0.3486  0.1834  0.0603  1
]