data_[Ca4Nb2Tl6O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [5.9449]
_cell_length_b [10.2861]
_cell_length_c [6.7007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2NbTl3O6]
_chemical_formula_sum '[Ca4 Nb2 Tl6 O12]'
_cell_volume [393.0296]
_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
[
  Ca  Ca0  4  0.0000  0.3327  0.0000  1.0
  Nb  Nb1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1664  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  O  O4  8  0.2022  0.1441  0.1692  1.0
  O  O5  4  0.2298  0.0000  0.8174  1.0
]