data_[Sm2P2I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0991]
_cell_length_b [5.0173]
_cell_length_c [11.6828]
_cell_angle_alpha [78.3895]
_cell_angle_beta [89.6465]
_cell_angle_gamma [67.4192]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmPI]
_chemical_formula_sum '[Sm2 P2 I2]'
_cell_volume [216.6440]
_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  2  0.1671  0.6778  0.1325  1
  P  P1  2  0.4821  0.1208  0.0698  1
  I  I2  2  0.1980  0.6286  0.6777  1
]