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 [P2_1/c]
_cell_length_a [8.7325]
_cell_length_b [5.2249]
_cell_length_c [7.4182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NbTlO3]
_chemical_formula_sum '[Nb4 Tl4 O12]'
_cell_volume [327.8373]
_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  0.0951  0.7409  0.4356  1
  Tl  Tl1  4  0.3694  0.2186  0.8117  1
  O  O2  4  0.0513  0.5782  0.1755  1
  O  O3  4  0.1492  0.0692  0.0645  1
  O  O4  4  0.2911  0.6242  0.9564  1
]