data_[Na2Ca2Tl2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8644]
_cell_length_b [3.4631]
_cell_length_c [8.4260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaCaTlO3]
_chemical_formula_sum '[Na2 Ca2 Tl2 O6]'
_cell_volume [171.1193]
_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
[
  Na  Na0  2  0.2533  0.2500  0.9955  1.0
  Ca  Ca1  2  0.4183  0.7500  0.3257  1.0
  Tl  Tl2  2  0.0840  0.7500  0.6797  1.0
  O  O3  2  0.0797  0.7500  0.1837  1.0
  O  O4  2  0.2404  0.2500  0.4979  1.0
  O  O5  2  0.4147  0.7500  0.8120  1.0
]