data_[Tl12C3O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [R3m]
_cell_length_a [7.7079]
_cell_length_b [7.7079]
_cell_length_c [10.0304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Tl4CO4]
_chemical_formula_sum '[Tl12 C3 O12]'
_cell_volume [516.0823]
_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
[
  Tl  Tl0  9  0.0352  0.5176  0.1387  1
  Tl  Tl1  3  0.0000  0.0000  0.1884  1
  C  C2  3  0.0000  0.0000  0.9198  1
  O  O3  9  0.1003  0.8997  0.9642  1
  O  O4  3  0.0000  0.0000  0.7749  1
]