data_[Sm2I2F2]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9314]
_cell_length_b [6.5448]
_cell_length_c [7.5639]
_cell_angle_alpha [103.3588]
_cell_angle_beta [103.9448]
_cell_angle_gamma [90.0179]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmIF]
_chemical_formula_sum '[Sm2 I2 F2]'
_cell_volume [183.4492]
_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  0.2561  0.2670  0.5128  1
  I  I1  2  0.3971  0.7016  0.8179  1
  F  F2  2  0.1959  0.8882  0.3835  1
]