data_[Tl1F3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [17.0050]
_cell_length_b [3.9757]
_cell_length_c [17.0050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TlF3]
_chemical_formula_sum '[Tl1 F3]'
_cell_volume [995.6244]
_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  0.5010  0.5000  0.0017  1
  F  F1  1  0.4161  0.5000  0.0509  1
  F  F2  1  0.4585  0.0000  0.9330  1
  F  F3  1  0.6244  0.5000  0.0144  1
]