data_[Na12Ca3Tl9O24]
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 [R-3m]
_cell_length_a [6.8097]
_cell_length_b [6.8097]
_cell_length_c [16.8263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na4CaTl3O8]
_chemical_formula_sum '[Na12 Ca3 Tl9 O24]'
_cell_volume [675.7280]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.0000  1.0
  Na  Na1  3  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  3  -0.0000  -0.0000  0.5000  1.0
  Tl  Tl3  9  0.0000  0.5000  0.5000  1.0
  O  O4  18  0.0078  0.5039  0.7587  1.0
  O  O5  6  0.0000  0.0000  0.2439  1.0
]