data_[Ba3Tm1Al2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tm  1.2500  1.7500  1.0950
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9093]
_cell_length_b [5.9093]
_cell_length_c [7.5632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3TmAl2O8]
_chemical_formula_sum '[Ba3 Tm1 Al2 O8]'
_cell_volume [228.7216]
_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  0.6664  1
  Ba  Ba1  1  0.0000  0.0000  0.0000  1
  Tm  Tm2  1  0.0000  0.0000  0.5000  1
  Al  Al3  2  0.3333  0.6667  0.2320  1
  O  O4  6  0.1722  0.8278  0.3209  1
  O  O5  2  0.3333  0.6667  0.0004  1
]