data_[Ca3Tl3S6O24]
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
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.2853]
_cell_length_b [5.2853]
_cell_length_c [24.5204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaTl(SO4)2]
_chemical_formula_sum '[Ca3 Tl3 S6 O24]'
_cell_volume [593.2028]
_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  0.0000  1.0
  Tl  Tl1  3  -0.0000  0.0000  0.5000  1.0
  S  S2  6  0.0000  0.0000  0.2563  1.0
  O  O3  18  0.0232  0.7458  0.7245  1.0
  O  O4  6  0.0000  0.0000  0.1952  1.0
]