data_[Sm3I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.3700]
_cell_length_b [5.3700]
_cell_length_c [21.7473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sm3I4]
_chemical_formula_sum '[Sm3 I4]'
_cell_volume [543.1068]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.5960  1
  Sm  Sm1  1  0.0000  0.0000  0.5000  1
  I  I2  2  0.0000  0.0000  0.3449  1
  I  I3  2  0.3333  0.6667  0.4505  1
]