data_[Nb4Tl4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [10.7094]
_cell_length_b [3.8664]
_cell_length_c [8.5987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbTlO3]
_chemical_formula_sum '[Nb4 Tl4 O12]'
_cell_volume [351.9596]
_cell_formula_units_Z [4]
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
[
  Nb  Nb0  4  0.1274  0.0000  0.9050  1.0
  Tl  Tl1  4  0.1158  0.5000  0.3673  1.0
  O  O2  4  0.0512  0.0000  0.1486  1.0
  O  O3  4  0.1646  0.0000  0.7057  1.0
  O  O4  4  0.1717  0.5000  0.9604  1.0
]