data_[Sm4Ni2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [24.1476]
_cell_length_b [4.0494]
_cell_length_c [19.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2NiI6]
_chemical_formula_sum '[Sm4 Ni2 I12]'
_cell_volume [1905.9171]
_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  4  0.1129  0.0000  0.0293  1
  Ni  Ni1  2  0.0000  0.5000  0.0000  1
  I  I2  4  0.0365  0.5000  0.1152  1
  I  I3  4  0.1281  0.5000  0.9096  1
  I  I4  4  0.1972  0.5000  0.0938  1
]