data_[Ca3Hf3Tl6O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.7321]
_cell_length_b [5.7321]
_cell_length_c [15.2008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CaHfTl2O6]
_chemical_formula_sum '[Ca3 Hf3 Tl6 O18]'
_cell_volume [432.5437]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.8106  1.0
  Hf  Hf1  3  0.0000  0.0000  0.3136  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0311  1.0
  Tl  Tl3  3  0.0000  0.0000  0.5295  1.0
  O  O4  9  0.0016  0.3669  0.5834  1.0
  O  O5  9  0.0030  0.7229  0.4089  1.0
]