data_[Na3Ca3Tl6Cl18]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.3284]
_cell_length_b [7.3284]
_cell_length_c [19.7897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaCa(TlCl3)2]
_chemical_formula_sum '[Na3 Ca3 Tl6 Cl18]'
_cell_volume [920.4277]
_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  3  0.0000  0.0000  0.3139  1.0
  Ca  Ca1  3  0.0000  0.0000  0.8247  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0330  1.0
  Tl  Tl3  3  0.0000  0.0000  0.5142  1.0
  Cl  Cl4  9  0.0114  0.5963  0.0821  1.0
  Cl  Cl5  9  0.0129  0.3107  0.9097  1.0
]