data_[Ca9Tl3C12O36]
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
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [10.3349]
_cell_length_b [10.3349]
_cell_length_c [8.8071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ca3Tl(CO3)4]
_chemical_formula_sum '[Ca9 Tl3 C12 O36]'
_cell_volume [814.6598]
_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  9  0.0000  0.5339  0.0000  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0000  1.0
  C  C2  9  0.0000  0.4675  0.5000  1.0
  C  C3  3  0.0000  0.0000  0.5000  1.0
  O  O4  18  0.0075  0.2091  0.8249  1.0
  O  O5  9  0.0000  0.5925  0.5000  1.0
  O  O6  9  0.0000  0.8742  0.5000  1.0
]