data_[Rb6Nd2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Nd  1.1400  1.8500  1.2765
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7713]
_cell_length_b [9.4279]
_cell_length_c [15.0664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3NdI6]
_chemical_formula_sum '[Rb6 Nd2 I12]'
_cell_volume [1035.9813]
_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
[
  Rb  Rb0  4  0.2941  0.0846  0.7587  1
  Rb  Rb1  2  0.5000  0.0000  0.5000  1
  Nd  Nd2  2  0.0000  0.0000  0.0000  1
  I  I3  4  0.0909  0.0565  0.2297  1
  I  I4  4  0.2411  0.7223  0.0786  1
  I  I5  4  0.3460  0.1773  0.0581  1
]