data_[Ca6Tl3Ag3Cl18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.2507]
_cell_length_b [7.2507]
_cell_length_c [19.0993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ca2TlAgCl6]
_chemical_formula_sum '[Ca6 Tl3 Ag3 Cl18]'
_cell_volume [869.5794]
_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  0.0078  1.0
  Ca  Ca1  3  0.0000  0.0000  0.5157  1.0
  Tl  Tl2  3  0.0000  0.0000  0.7930  1.0
  Ag  Ag3  3  0.0000  0.0000  0.3112  1.0
  Cl  Cl4  9  0.0281  0.3408  0.5904  1.0
  Cl  Cl5  9  0.0893  0.7409  0.0870  1.0
]