data_[Na1Nd1Pb2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Nd  1.1400  1.8500  1.2765
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3350]
_cell_length_b [9.4858]
_cell_length_c [7.8063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaNd(PbI4)2]
_chemical_formula_sum '[Na1 Nd1 Pb2 I8]'
_cell_volume [543.1170]
_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
[
  Na  Na0  1  0.0000  0.5000  0.0000  1.0
  Nd  Nd1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  2  0.5000  0.2574  0.5000  1.0
  I  I3  4  0.2410  0.2424  0.1533  1.0
  I  I4  2  0.2409  0.0000  0.6673  1.0
  I  I5  2  0.2586  0.5000  0.6558  1.0
]