data_[Ba1Yb1O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Yb  1.1000  1.7500  1.0840
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9214]
_cell_length_b [4.1050]
_cell_length_c [5.7442]
_cell_angle_alpha [88.5120]
_cell_angle_beta [87.7055]
_cell_angle_gamma [81.2213]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaYbO4]
_chemical_formula_sum '[Ba1 Yb1 O4]'
_cell_volume [91.2923]
_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  1  0.5000  0.5000  0.5000  1.0
  Yb  Yb1  1  0.0000  0.0000  0.0000  1.0
  O  O2  2  0.0653  0.0572  0.6094  1.0
  O  O3  2  0.4321  0.3380  0.0033  1.0
]