data_[Ba4Er2Sc2O12]
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
  Sc  1.3600  1.6000  0.8850
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.0825]
_cell_length_b [6.0825]
_cell_length_c [8.6575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba2ErScO6]
_chemical_formula_sum '[Ba4 Er2 Sc2 O12]'
_cell_volume [320.2966]
_cell_formula_units_Z [2]
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  4  0.0000  0.5000  0.2500  1.0
  Er  Er1  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  2  0.0000  0.0000  0.5000  1.0
  O  O3  8  0.2130  0.2738  0.5000  1.0
  O  O4  4  0.0000  0.0000  0.2564  1.0
]