data_[Ba4Nb2Tl2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4448]
_cell_length_b [6.0237]
_cell_length_c [6.0701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3751]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2NbTlO6]
_chemical_formula_sum '[Ba4 Nb2 Tl2 O12]'
_cell_volume [311.3981]
_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  0.2497  0.0000  0.2473  1.0
  Nb  Nb1  2  0.0000  0.5000  0.0000  1.0
  Tl  Tl2  2  0.0000  0.0000  0.5000  1.0
  O  O3  8  0.0267  0.2639  0.7929  1.0
  O  O4  4  0.2344  0.5000  0.2848  1.0
]