data_[Ba3Er1Ti2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0209]
_cell_length_b [6.0209]
_cell_length_c [7.6875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3ErTi2O8]
_chemical_formula_sum '[Ba3 Er1 Ti2 O8]'
_cell_volume [241.3462]
_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  0.3421  1.0
  Ba  Ba1  1  0.0000  0.0000  0.0000  1.0
  Er  Er2  1  0.0000  0.0000  0.5000  1.0
  Ti  Ti3  2  0.3333  0.6667  0.7852  1.0
  O  O4  6  0.1697  0.3394  0.6819  1.0
  O  O5  2  0.3333  0.6667  0.0181  1.0
]