data_[Ba3Sm1Ta2O9]
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
  Ta  1.5000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0077]
_cell_length_b [6.0077]
_cell_length_c [7.4031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3SmTa2O9]
_chemical_formula_sum '[Ba3 Sm1 Ta2 O9]'
_cell_volume [231.3978]
_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  2  0.3333  0.6667  0.3271  1.0
  Ba  Ba1  1  0.0000  0.0000  0.0000  1.0
  Sm  Sm2  1  0.0000  0.0000  0.5000  1.0
  Ta  Ta3  2  0.3333  0.6667  0.8397  1.0
  O  O4  6  0.1770  0.8230  0.6864  1.0
  O  O5  3  0.0000  0.5000  0.0000  1.0
]