data_[Nd12Ge4Pb2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ge  2.0100  1.2500  0.7700
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.9258]
_cell_length_b [4.4235]
_cell_length_c [9.1979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Ge2PbI3]
_chemical_formula_sum '[Nd12 Ge4 Pb2 I6]'
_cell_volume [780.8611]
_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
[
  Nd  Nd0  4  0.0171  0.0000  0.2456  1.0
  Nd  Nd1  4  0.1648  0.5000  0.1293  1.0
  Nd  Nd2  4  0.1788  0.5000  0.5610  1.0
  Ge  Ge3  4  0.1680  0.0000  0.3403  1.0
  Pb  Pb4  2  0.0000  0.5000  0.0000  1.0
  I  I5  4  0.1642  0.0000  0.8353  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]