data_[Tl3O1F7]
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 [P3m1]
_cell_length_a [7.0164]
_cell_length_b [7.0164]
_cell_length_c [4.7471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Tl3OF7]
_chemical_formula_sum '[Tl3 O1 F7]'
_cell_volume [202.3893]
_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  3  0.1602  0.3204  0.2281  1.0
  O  O1  1  0.0000  0.0000  0.4444  1.0
  F  F2  3  0.0392  0.5196  0.4431  1.0
  F  F3  3  0.3077  0.1539  0.9766  1.0
  F  F4  1  0.3333  0.6667  0.9968  1.0
]