data_[Ba1Sm2I1O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7012]
_cell_length_b [5.4146]
_cell_length_c [7.1922]
_cell_angle_alpha [89.3250]
_cell_angle_beta [71.7079]
_cell_angle_gamma [83.9372]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaSm2IO8]
_chemical_formula_sum '[Ba1 Sm2 I1 O8]'
_cell_volume [172.8088]
_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
[
  Ba  Ba0  1  0.5000  0.0000  0.5000  1.0
  Sm  Sm1  2  0.1457  0.4751  0.2160  1.0
  I  I2  1  0.0000  0.0000  0.0000  1.0
  O  O3  2  0.0991  0.0254  0.2376  1.0
  O  O4  2  0.2452  0.2494  0.8821  1.0
  O  O5  2  0.2514  0.5008  0.4997  1.0
  O  O6  2  0.3073  0.7301  0.9018  1.0
]