data_[Ba2Sm2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [16.4198]
_cell_length_b [4.6786]
_cell_length_c [19.2498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaSmI4]
_chemical_formula_sum '[Ba2 Sm2 I8]'
_cell_volume [1478.7906]
_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
[
  Ba  Ba0  2  0.1395  0.7500  0.4998  1
  Sm  Sm1  2  0.4083  0.2500  0.4949  1
  I  I2  2  0.0389  0.2500  0.5999  1
  I  I3  2  0.2410  0.2500  0.4027  1
  I  I4  2  0.3247  0.7500  0.5877  1
  I  I5  2  0.4560  0.7500  0.3896  1
]