data_[Tl3Fe3B6O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.8129]
_cell_length_b [4.8129]
_cell_length_c [15.2898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TlFe(BO3)2]
_chemical_formula_sum '[Tl3 Fe3 B6 O18]'
_cell_volume [306.7292]
_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  3  -0.0000  0.0000  0.5000  1
  Fe  Fe1  3  0.0000  0.0000  0.0000  1
  B  B2  6  0.0000  0.0000  0.2566  1
  O  O3  18  0.0309  0.3011  0.7443  1
]