data_[Tl6H2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.6418]
_cell_length_b [7.5719]
_cell_length_c [7.0305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Tl3HF4]
_chemical_formula_sum '[Tl6 H2 F8]'
_cell_volume [353.5685]
_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  4  0.0000  0.2598  0.1188  1
  Tl  Tl1  2  0.0000  0.5000  0.6136  1
  H  H2  2  0.0000  0.0000  0.7485  1
  F  F3  4  0.0000  0.1524  0.7509  1
  F  F4  4  0.2444  0.5000  0.8778  1
]