data_[Sm4C4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4889]
_cell_length_b [4.0086]
_cell_length_c [11.4903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SmCI]
_chemical_formula_sum '[Sm4 C4 I4]'
_cell_volume [344.3981]
_cell_formula_units_Z [4]
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  0.1452  0.0000  0.1237  1.0
  C  C1  4  0.0766  0.5000  0.9736  1.0
  I  I2  4  0.1759  0.0000  0.6903  1.0
]