data_[Na1Sm1I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sm  1.1700  1.8500  1.2290
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6693]
_cell_length_b [4.5075]
_cell_length_c [8.0634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaSmI4]
_chemical_formula_sum '[Na1 Sm1 I4]'
_cell_volume [278.7329]
_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
[
  Na  Na0  1  0.0000  0.5000  0.5000  1
  Sm  Sm1  1  0.0000  0.0000  0.0000  1
  I  I2  2  0.2254  0.0000  0.6887  1
  I  I3  2  0.2368  0.5000  0.1534  1
]