data_[Ba9Er12O27]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.1036]
_cell_length_b [6.1036]
_cell_length_c [25.3719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba3Er4O9]
_chemical_formula_sum '[Ba9 Er12 O27]'
_cell_volume [818.5610]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0002  1.0
  Ba  Ba1  3  0.0000  0.0000  0.1652  1.0
  Ba  Ba2  3  0.0000  0.0000  0.5793  1.0
  Er  Er3  3  0.0000  0.0000  0.3012  1.0
  Er  Er4  3  0.0000  0.0000  0.4261  1.0
  Er  Er5  3  0.0000  0.0000  0.7395  1.0
  Er  Er6  3  0.0000  0.0000  0.8649  1.0
  O  O7  9  0.0147  0.5651  0.0274  1.0
  O  O8  9  0.1103  0.3344  0.9162  1.0
  O  O9  9  0.1242  0.7783  0.4730  1.0
]