data_[Nd12Ge2Ru4I6]
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
  Ru  2.2000  1.3000  0.6610
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3693]
_cell_length_b [12.7757]
_cell_length_c [8.4122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6GeRu2I3]
_chemical_formula_sum '[Nd12 Ge2 Ru4 I6]'
_cell_volume [756.7204]
_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  8  0.2374  0.1757  0.1887  1.0
  Nd  Nd1  4  0.2119  0.5000  0.1878  1.0
  Ge  Ge2  2  0.0000  0.0000  0.0000  1.0
  Ru  Ru3  4  0.0000  0.3331  0.0000  1.0
  I  I4  4  0.0000  0.1633  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]