data_[Ba3Nd1Tl2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.4205]
_cell_length_b [6.4205]
_cell_length_c [7.1431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3NdTl2O6]
_chemical_formula_sum '[Ba3 Nd1 Tl2 O6]'
_cell_volume [255.0087]
_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  2  0.3333  0.6667  0.3951  1.0
  Ba  Ba1  1  0.0000  0.0000  0.0000  1.0
  Nd  Nd2  1  0.0000  0.0000  0.5000  1.0
  Tl  Tl3  2  0.3333  0.6667  0.8801  1.0
  O  O4  6  0.1686  0.3371  0.6933  1.0
]