data_[Rb4Nd2Cu2I12]
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
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8053]
_cell_length_b [9.6760]
_cell_length_c [13.8259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2NdCuI6]
_chemical_formula_sum '[Rb4 Nd2 Cu2 I12]'
_cell_volume [914.5158]
_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  0.2786  0.5924  0.7538  1.0
  Nd  Nd1  2  0.5000  0.0000  0.0000  1.0
  Cu  Cu2  2  0.0000  0.0000  0.5000  1.0
  I  I3  4  0.1120  0.5282  0.2140  1.0
  I  I4  4  0.2565  0.1679  0.0506  1.0
  I  I5  4  0.3777  0.7242  0.0495  1.0
]