data_[Ba3Er1Nb2O9]
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
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9729]
_cell_length_b [5.9729]
_cell_length_c [7.3245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3ErNb2O9]
_chemical_formula_sum '[Ba3 Er1 Nb2 O9]'
_cell_volume [226.2981]
_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  0.3308  1.0
  Ba  Ba1  1  0.0000  0.0000  0.0000  1.0
  Er  Er2  1  0.0000  0.0000  0.5000  1.0
  Nb  Nb3  2  0.3333  0.6667  0.8352  1.0
  O  O4  6  0.1738  0.3476  0.6787  1.0
  O  O5  3  0.0000  0.5000  0.0000  1.0
]