data_[Tl1Fe2B2O6]
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 [P-1]
_cell_length_a [5.2821]
_cell_length_b [5.3784]
_cell_length_c [6.6225]
_cell_angle_alpha [113.2235]
_cell_angle_beta [109.6451]
_cell_angle_gamma [91.2658]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlFe2(BO3)2]
_chemical_formula_sum '[Tl1 Fe2 B2 O6]'
_cell_volume [160.2116]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.0000  1
  Fe  Fe1  2  0.1618  0.7681  0.5401  1
  B  B2  2  0.2453  0.2164  0.3202  1
  O  O3  2  0.0535  0.3890  0.2834  1
  O  O4  2  0.1851  0.0682  0.4346  1
  O  O5  2  0.4662  0.2082  0.2584  1
]