data_[Sm6Ru3I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ru  2.2000  1.3000  0.6610
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1009]
_cell_length_b [4.1009]
_cell_length_c [24.3930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sm2RuI]
_chemical_formula_sum '[Sm6 Ru3 I3]'
_cell_volume [355.2697]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7280  1.0
  Sm  Sm1  3  0.0000  0.0000  0.9384  1.0
  Ru  Ru2  3  0.0000  0.0000  0.3331  1.0
  I  I3  3  0.0000  0.0000  0.5005  1.0
]