data_[Ba2Sm4I16]
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 [C2/m]
_cell_length_a [9.8568]
_cell_length_b [14.3894]
_cell_length_c [6.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(SmI4)2]
_chemical_formula_sum '[Ba2 Sm4 I16]'
_cell_volume [866.0460]
_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  0.0000  0.0000  0.0000  1
  Sm  Sm1  4  0.0000  0.3182  0.5000  1
  I  I2  8  0.1920  0.1330  0.5776  1
  I  I3  4  0.0000  0.2470  0.0000  1
  I  I4  4  0.1125  0.5000  0.7978  1
]