data_[Tl3Cl1F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8940]
_cell_length_b [10.1659]
_cell_length_c [19.0058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tl3ClF4]
_chemical_formula_sum '[Tl3 Cl1 F4]'
_cell_volume [752.3533]
_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  2  0.5000  0.3336  0.4417  1
  Tl  Tl1  1  0.0000  0.0000  0.5587  1
  Cl  Cl2  1  0.5000  0.5000  0.5568  1
  F  F3  2  0.0000  0.1709  0.4895  1
  F  F4  1  0.0000  0.5000  0.4057  1
  F  F5  1  0.5000  0.0000  0.6164  1
]