data_[Ba4Lu2Nb2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Lu  1.2700  1.7500  1.0010
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3613]
_cell_length_b [5.9819]
_cell_length_c [5.9847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2LuNbO6]
_chemical_formula_sum '[Ba4 Lu2 Nb2 O12]'
_cell_volume [302.8017]
_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  0.2500  0.0000  0.2501  1.0
  Lu  Lu1  2  0.0000  0.0000  0.5000  1.0
  Nb  Nb2  2  0.0000  0.5000  0.0000  1.0
  O  O3  8  0.0069  0.2602  0.2466  1.0
  O  O4  4  0.2398  0.5000  0.2261  1.0
]