data_[Sm12Ge2Ir4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ge  2.0100  1.2500  0.7700
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3454]
_cell_length_b [12.7171]
_cell_length_c [8.2932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6GeIr2I3]
_chemical_formula_sum '[Sm12 Ge2 Ir4 I6]'
_cell_volume [740.5711]
_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
[
  Sm  Sm0  8  0.2362  0.1742  0.1873  1.0
  Sm  Sm1  4  0.2137  0.5000  0.1866  1.0
  Ge  Ge2  2  0.0000  0.0000  0.0000  1.0
  Ir  Ir3  4  0.0000  0.3330  0.0000  1.0
  I  I4  4  0.0000  0.1622  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]