data_[Pr4Sm4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.3371]
_cell_length_b [4.2511]
_cell_length_c [11.7507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrSmI3]
_chemical_formula_sum '[Pr4 Sm4 I12]'
_cell_volume [943.4889]
_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
[
  Pr  Pr0  4  0.0814  0.0000  0.2503  1.0
  Sm  Sm1  4  0.0769  0.5000  0.9676  1.0
  I  I2  4  0.0766  0.0000  0.7618  1.0
  I  I3  4  0.1375  0.5000  0.4652  1.0
  I  I4  4  0.1959  0.0000  0.1279  1.0
]