data_[Nd12In2Ge4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8368]
_cell_length_b [4.3412]
_cell_length_c [9.2692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6InGe2I3]
_chemical_formula_sum '[Nd12 In2 Ge4 I6]'
_cell_volume [769.4862]
_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  0.0140  0.0000  0.2453  1.0
  Nd  Nd1  4  0.1625  0.5000  0.1241  1.0
  Nd  Nd2  4  0.1786  0.5000  0.5606  1.0
  In  In3  2  0.0000  0.5000  0.0000  1.0
  Ge  Ge4  4  0.1678  0.0000  0.3400  1.0
  I  I5  4  0.1658  0.0000  0.8349  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]