data_[Tl6O2F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8943]
_cell_length_b [3.9078]
_cell_length_c [10.2921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3OF]
_chemical_formula_sum '[Tl6 O2 F2]'
_cell_volume [294.1029]
_cell_formula_units_Z [2]
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  2  0.0142  0.2500  0.3310  1.0
  Tl  Tl1  2  0.2077  0.7500  0.0430  1.0
  Tl  Tl2  2  0.4881  0.7500  0.6737  1.0
  O  O3  2  0.1039  0.2500  0.1468  1.0
  F  F4  2  0.3425  0.2500  0.4934  1.0
]