data_[Sm12P2C4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  P  2.1900  1.0000  0.5500
  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 [6.8515]
_cell_length_b [11.8714]
_cell_length_c [8.0027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6PC2I3]
_chemical_formula_sum '[Sm12 P2 C4 I6]'
_cell_volume [623.8336]
_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  0.2358  0.1779  0.1744  1.0
  Sm  Sm1  4  0.2026  0.5000  0.1740  1.0
  P  P2  2  0.0000  0.0000  0.0000  1.0
  C  C3  4  0.0000  0.3333  0.0000  1.0
  I  I4  4  0.0000  0.1640  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]