data_[Hf1Tl1F3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.0171]
_cell_length_b [18.7835]
_cell_length_c [6.2659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9056]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [HfTlF3]
_chemical_formula_sum '[Hf1 Tl1 F3]'
_cell_volume [469.3672]
_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
[
  Hf  Hf0  1  0.7991  0.5000  0.1933  1
  Tl  Tl1  1  0.8955  0.5000  0.7110  1
  F  F2  2  0.7484  0.3993  0.1384  1
  F  F3  1  0.3063  0.5000  0.2647  1
]