data_[Nd2Sm2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sm  1.1700  1.8500  1.2290
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6560]
_cell_length_b [14.7730]
_cell_length_c [7.6553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdSmI6]
_chemical_formula_sum '[Nd2 Sm2 I12]'
_cell_volume [822.8497]
_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  2  0.0000  0.0000  0.0000  1
  Sm  Sm1  2  0.0000  0.5000  0.5000  1
  I  I2  8  0.2477  0.3532  0.7468  1
  I  I3  4  0.2483  0.5000  0.2508  1
]