data_[Ba6Sm2O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.9470]
_cell_length_b [7.7390]
_cell_length_c [5.6349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ba3SmO4]
_chemical_formula_sum '[Ba6 Sm2 O8]'
_cell_volume [390.1651]
_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  4  0.2470  0.6619  0.0536  1.0
  Ba  Ba1  2  0.0000  0.8385  0.5521  1.0
  Sm  Sm2  2  0.0000  0.1754  0.0269  1.0
  O  O3  4  0.2269  0.3031  0.0661  1.0
  O  O4  2  0.0000  0.1699  0.6300  1.0
  O  O5  2  0.0000  0.8836  0.0669  1.0
]