data_[Cs1Nd1Au2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nd  1.1400  1.8500  1.2765
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7794]
_cell_length_b [7.7845]
_cell_length_c [8.3177]
_cell_angle_alpha [100.3010]
_cell_angle_beta [102.4724]
_cell_angle_gamma [93.3792]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsNd(AuI3)2]
_chemical_formula_sum '[Cs1 Nd1 Au2 I6]'
_cell_volume [481.3966]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  1  0.4272  0.4049  0.4799  1.0
  Nd  Nd1  1  0.0159  0.9599  0.0471  1.0
  Au  Au2  1  0.3738  0.9105  0.7780  1.0
  Au  Au3  1  0.8197  0.4236  0.1865  1.0
  I  I4  1  0.0824  0.7051  0.7286  1.0
  I  I5  1  0.2082  0.2829  0.9895  1.0
  I  I6  1  0.3069  0.8580  0.3029  1.0
  I  I7  1  0.6770  0.0827  0.7935  1.0
  I  I8  1  0.6970  0.6609  0.0217  1.0
  I  I9  1  0.9039  0.1891  0.3697  1.0
]